(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid

C72H108N14O15 — CID 71748341

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid
SMILESC=CCOC(=O)NCCCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C72H108N14O15/c1-16-33-99-68(96)75-31-23-21-27-52(62(89)83-57(67(94)95)37-45(8)9)78-64(91)54(35-43(4)5)81-66(93)56(39-47-41-86(70(98)101-72(13,14)15)59-30-20-18-26-49(47)59)82-65(92)55(36-44(6)7)80-61(88)51(28-22-24-32-76-84-74)77-63(90)53(34-42(2)3)79-60(87)50(73)38-46-40-85(69(97)100-71(10,11)12)58-29-19-17-25-48(46)58/h16-20,25-26,29-30,40-45,50-57H,1,21-24,27-28,31-39,73H2,2-15H3,(H,75,96)(H,77,90)(H,78,91)(H,79,87)(H,80,88)(H,81,93)(H,82,92)(H,83,89)(H,94,95)/t50-,51-,52-,53+,54+,55+,56-,57+/m0/s1
InChIKeyWRMITKQNISIWTP-FUWUYXSHSA-N
MW1409.74 g/mol
LogP8.50
Rot. Bonds39

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 71748341) has the molecular formula C72H108N14O15 and a molecular weight of 1409.74 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid
PubChem CID71748341
Molecular FormulaC72H108N14O15
Molecular Weight1409.74 g/mol
Exact Mass1408.81
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid
SMILESC=CCOC(=O)NCCCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C72H108N14O15/c1-16-33-99-68(96)75-31-23-21-27-52(62(89)83-57(67(94)95)37-45(8)9)78-64(91)54(35-43(4)5)81-66(93)56(39-47-41-86(70(98)101-72(13,14)15)59-30-20-18-26-49(47)59)82-65(92)55(36-44(6)7)80-61(88)51(28-22-24-32-76-84-74)77-63(90)53(34-42(2)3)79-60(87)50(73)38-46-40-85(69(97)100-71(10,11)12)58-29-19-17-25-48(46)58/h16-20,25-26,29-30,40-45,50-57H,1,21-24,27-28,31-39,73H2,2-15H3,(H,75,96)(H,77,90)(H,78,91)(H,79,87)(H,80,88)(H,81,93)(H,82,92)(H,83,89)(H,94,95)/t50-,51-,52-,53+,54+,55+,56-,57+/m0/s1
InChIKeyWRMITKQNISIWTP-FUWUYXSHSA-N
XLogP8.50
TPSA416.57 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001409.74
LogP ≤ 58.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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 (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175730011
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175839314
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
(2S)-2-[[(2S)-2-amino-3-[1-[(2S)-2-aminopropanoyl]indol-3-yl]propanoyl]amino]-4-methylpentanoic acid
CID 56989403
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
CID 71490094
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
CID 175853637
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid (CID 71748341) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid is C=CCOC(=O)NCCCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WRMITKQNISIWTP-FUWUYXSHSA-N. The full InChI is InChI=1S/C72H108N14O15/c1-16-33-99-68(96)75-31-23-21-27-52(62(89)83-57(67(94)95)37-45(8)9)78-64(91)54(35-43(4)5)81-66(93)56(39-47-41-86(70(98)101-72(13,14)15)59-30-20-18-26-49(47)59)82-65(92)55(36-44(6)7)80-61(88)51(28-22-24-32-76-84-74)77-63(90)53(34-42(2)3)79-60(87)50(73)38-46-40-85(69(97)100-71(10,11)12)58-29-19-17-25-48(46)58/h16-20,25-26,29-30,40-45,50-57H,1,21-24,27-28,31-39,73H2,2-15H3,(H,75,96)(H,77,90)(H,78,91)(H,79,87)(H,80,88)(H,81,93)(H,82,92)(H,83,89)(H,94,95)/t50-,51-,52-,53+,54+,55+,56-,57+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1409.74 g/mol, XLogP of 8.50, 39 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-azidohexanoyl]amino]-4-methylpentanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 71748341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).