tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate

C134H182N20O21 — CID 158855028

IUPACtert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate
SMILESCCCCCC(NC(=O)C(C)C(C)C)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(=O)NC(CCCCN=[N+]=[N-])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(C)=O.CCCCCC(NC(=O)C(C)C(C)C)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(=O)NC(CCCCn1cc(CC(C)C(=O)C2CCCCC2)nn1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C73H100N10O11.C61H82N10O10/c1-13-14-17-34-57(74-65(86)48(5)46(2)3)66(87)78-61(44-56-42-53-33-23-25-37-63(53)83(56)71(92)94-73(10,11)12)69(90)75-58(35-26-27-38-81-45-54(79-80-81)39-47(4)64(85)51-30-20-16-21-31-51)67(88)77-60(40-50-28-18-15-19-29-50)68(89)76-59(49(6)84)43-55-41-52-32-22-24-36-62(52)82(55)70(91)93-72(7,8)9;1-12-13-15-28-46(64-53(73)39(4)38(2)3)54(74)68-50(37-45-35-43-27-19-21-31-52(43)71(45)59(79)81-61(9,10)11)57(77)65-47(29-22-23-32-63-69-62)55(75)67-49(33-41-24-16-14-17-25-41)56(76)66-48(40(5)72)36-44-34-42-26-18-20-30-51(42)70(44)58(78)80-60(6,7)8/h15,18-19,22-25,28-29,32-33,36-37,41-42,45-48,51,57-61H,13-14,16-17,20-21,26-27,30-31,34-35,38-40,43-44H2,1-12H3,(H,74,86)(H,75,90)(H,76,89)(H,77,88)(H,78,87);14,16-21,24-27,30-31,34-35,38-39,46-50H,12-13,15,22-23,28-29,32-33,36-37H2,1-11H3,(H,64,73)(H,65,77)(H,66,76)(H,67,75)(H,68,74)
InChIKeyIZYBAKDNMAYTKH-UHFFFAOYSA-N
MW2409.05 g/mol
LogP20.42
Rot. Bonds58

About tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate

tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate (PubChem CID 158855028) has the molecular formula C134H182N20O21 and a molecular weight of 2409.05 g/mol. Its IUPAC name is tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate
PubChem CID158855028
Molecular FormulaC134H182N20O21
Molecular Weight2409.05 g/mol
Exact Mass2407.38
IUPAC Nametert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate
SMILESCCCCCC(NC(=O)C(C)C(C)C)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(=O)NC(CCCCN=[N+]=[N-])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(C)=O.CCCCCC(NC(=O)C(C)C(C)C)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(=O)NC(CCCCn1cc(CC(C)C(=O)C2CCCCC2)nn1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C73H100N10O11.C61H82N10O10/c1-13-14-17-34-57(74-65(86)48(5)46(2)3)66(87)78-61(44-56-42-53-33-23-25-37-63(53)83(56)71(92)94-73(10,11)12)69(90)75-58(35-26-27-38-81-45-54(79-80-81)39-47(4)64(85)51-30-20-16-21-31-51)67(88)77-60(40-50-28-18-15-19-29-50)68(89)76-59(49(6)84)43-55-41-52-32-22-24-36-62(52)82(55)70(91)93-72(7,8)9;1-12-13-15-28-46(64-53(73)39(4)38(2)3)54(74)68-50(37-45-35-43-27-19-21-31-52(43)71(45)59(79)81-61(9,10)11)57(77)65-47(29-22-23-32-63-69-62)55(75)67-49(33-41-24-16-14-17-25-41)56(76)66-48(40(5)72)36-44-34-42-26-18-20-30-51(42)70(44)58(78)80-60(6,7)8/h15,18-19,22-25,28-29,32-33,36-37,41-42,45-48,51,57-61H,13-14,16-17,20-21,26-27,30-31,34-35,38-40,43-44H2,1-12H3,(H,74,86)(H,75,90)(H,76,89)(H,77,88)(H,78,87);14,16-21,24-27,30-31,34-35,38-39,46-50H,12-13,15,22-23,28-29,32-33,36-37H2,1-11H3,(H,64,73)(H,65,77)(H,66,76)(H,67,75)(H,68,74)
InChIKeyIZYBAKDNMAYTKH-UHFFFAOYSA-N
XLogP20.42
TPSA546.60 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds58
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.05
LogP ≤ 520.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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[D-Arg1,D-Phe5,D-Trp7,9,Leu11]-substance P
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Cationic Antimicrobial Peptide
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Substance P [DArg1, DTrp5,7,9, Leu11]
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CID 134145808
CID 134145808
Me-D-Phe-D-Trp(Bu)(Bu)-Phe-D-Trp(Bu)(Bu)-Leu-NH2
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substance P (4-11), Pro(4)-Trp-(7,9,10)-Phe(11)-
CID 16131296
Substance P, phe(5)-trp(7,9)-leu(11)-
CID 25077998
Tryptophyl-arginyl-tryptophyl-tryptophyl-tryptophyl-tryptophanamide
CID 49768327
tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11607291
tert-butyl N-[(2R)-1-[[(2R,5R,11bS)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11607292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate (CID 158855028) is tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate is CCCCCC(NC(=O)C(C)C(C)C)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(=O)NC(CCCCN=[N+]=[N-])C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(C)=O.CCCCCC(NC(=O)C(C)C(C)C)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(=O)NC(CCCCn1cc(CC(C)C(=O)C2CCCCC2)nn1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate?
The InChIKey is IZYBAKDNMAYTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H100N10O11.C61H82N10O10/c1-13-14-17-34-57(74-65(86)48(5)46(2)3)66(87)78-61(44-56-42-53-33-23-25-37-63(53)83(56)71(92)94-73(10,11)12)69(90)75-58(35-26-27-38-81-45-54(79-80-81)39-47(4)64(85)51-30-20-16-21-31-51)67(88)77-60(40-50-28-18-15-19-29-50)68(89)76-59(49(6)84)43-55-41-52-32-22-24-36-62(52)82(55)70(91)93-72(7,8)9;1-12-13-15-28-46(64-53(73)39(4)38(2)3)54(74)68-50(37-45-35-43-27-19-21-31-52(43)71(45)59(79)81-61(9,10)11)57(77)65-47(29-22-23-32-63-69-62)55(75)67-49(33-41-24-16-14-17-25-41)56(76)66-48(40(5)72)36-44-34-42-26-18-20-30-51(42)70(44)58(78)80-60(6,7)8/h15,18-19,22-25,28-29,32-33,36-37,41-42,45-48,51,57-61H,13-14,16-17,20-21,26-27,30-31,34-35,38-40,43-44H2,1-12H3,(H,74,86)(H,75,90)(H,76,89)(H,77,88)(H,78,87);14,16-21,24-27,30-31,34-35,38-39,46-50H,12-13,15,22-23,28-29,32-33,36-37H2,1-11H3,(H,64,73)(H,65,77)(H,66,76)(H,67,75)(H,68,74).
What are the key properties of tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate?
tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate has a molecular weight of 2409.05 g/mol, XLogP of 20.42, 58 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[2-[[6-azido-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate;tert-butyl 2-[2-[[2-[[6-[4-(3-cyclohexyl-2-methyl-3-oxopropyl)triazol-1-yl]-2-[[2-[2-(2,3-dimethylbutanoylamino)heptanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-oxobutyl]indole-1-carboxylate is sourced from PubChem (CID 158855028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).