tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

C102H115N13O18S — CID 59762592

IUPACtert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
SMILES[H]/N=C(/NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@@H](CC(=O)OCC=C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)OC)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C102H115N13O18S/c1-12-53-129-87(116)58-85(112-98(124)131-62-79-76-46-28-26-44-74(76)75-45-27-29-47-77(75)79)94(121)111-84(57-72-61-114(63-106-72)102(69-37-20-15-21-38-69,70-39-22-16-23-40-70)71-41-24-17-25-42-71)93(120)109-82(55-67-35-18-14-19-36-67)91(118)107-80(49-34-52-104-96(103)113-134(126,127)89-65(4)64(3)88-78(66(89)5)59-101(9,10)132-88)90(117)110-83(56-68-60-115(99(125)133-100(6,7)8)86-50-31-30-43-73(68)86)92(119)108-81(95(122)128-11)48-32-33-51-105-97(123)130-54-13-2/h12-31,35-47,50,60-61,63,79-85H,1-2,32-34,48-49,51-59,62H2,3-11H3,(H,105,123)(H,107,118)(H,108,119)(H,109,120)(H,110,117)(H,111,121)(H,112,124)(H3,103,104,113)/t80-,81-,82+,83-,84-,85+/m0/s1
InChIKeyRKHKYSPPNAKGDD-DHGCKDQSSA-N
MW1843.18 g/mol
LogP12.12
Rot. Bonds41

About tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 59762592) has the molecular formula C102H115N13O18S and a molecular weight of 1843.18 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID59762592
Molecular FormulaC102H115N13O18S
Molecular Weight1843.18 g/mol
Exact Mass1841.82
IUPAC Nametert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
SMILES[H]/N=C(/NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@@H](CC(=O)OCC=C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)OC)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C102H115N13O18S/c1-12-53-129-87(116)58-85(112-98(124)131-62-79-76-46-28-26-44-74(76)75-45-27-29-47-77(75)79)94(121)111-84(57-72-61-114(63-106-72)102(69-37-20-15-21-38-69,70-39-22-16-23-40-70)71-41-24-17-25-42-71)93(120)109-82(55-67-35-18-14-19-36-67)91(118)107-80(49-34-52-104-96(103)113-134(126,127)89-65(4)64(3)88-78(66(89)5)59-101(9,10)132-88)90(117)110-83(56-68-60-115(99(125)133-100(6,7)8)86-50-31-30-43-73(68)86)92(119)108-81(95(122)128-11)48-32-33-51-105-97(123)130-54-13-2/h12-31,35-47,50,60-61,63,79-85H,1-2,32-34,48-49,51-59,62H2,3-11H3,(H,105,123)(H,107,118)(H,108,119)(H,109,120)(H,110,117)(H,111,121)(H,112,124)(H3,103,104,113)/t80-,81-,82+,83-,84-,85+/m0/s1
InChIKeyRKHKYSPPNAKGDD-DHGCKDQSSA-N
XLogP12.12
TPSA415.09 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001843.18
LogP ≤ 512.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate with MolForge

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Related Compounds

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CID 176159809
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CID 177749248
CID 177749248
CID 131953230
CID 131953230
CID 134814627
CID 134814627
CID 139212636
CID 139212636
CID 139213592
CID 139213592
CID 139262840
CID 139262840
CID 16183848
CID 16183848
CID 59762590
CID 59762590
CID 59762594
CID 59762594
CID 59762595
CID 59762595

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (CID 59762592) is tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is [H]/N=C(/NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@@H](CC(=O)OCC=C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)OC)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is RKHKYSPPNAKGDD-DHGCKDQSSA-N. The full InChI is InChI=1S/C102H115N13O18S/c1-12-53-129-87(116)58-85(112-98(124)131-62-79-76-46-28-26-44-74(76)75-45-27-29-47-77(75)79)94(121)111-84(57-72-61-114(63-106-72)102(69-37-20-15-21-38-69,70-39-22-16-23-40-70)71-41-24-17-25-42-71)93(120)109-82(55-67-35-18-14-19-36-67)91(118)107-80(49-34-52-104-96(103)113-134(126,127)89-65(4)64(3)88-78(66(89)5)59-101(9,10)132-88)90(117)110-83(56-68-60-115(99(125)133-100(6,7)8)86-50-31-30-43-73(68)86)92(119)108-81(95(122)128-11)48-32-33-51-105-97(123)130-54-13-2/h12-31,35-47,50,60-61,63,79-85H,1-2,32-34,48-49,51-59,62H2,3-11H3,(H,105,123)(H,107,118)(H,108,119)(H,109,120)(H,110,117)(H,111,121)(H,112,124)(H3,103,104,113)/t80-,81-,82+,83-,84-,85+/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 1843.18 g/mol, XLogP of 12.12, 41 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 59762592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).