benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate

C94H100N12O12 — CID 87971645

IUPACbenzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate
SMILESCc1ccc2[nH]cc(CC(=O)[C@@](N)(CCCCNC(=O)OCc3ccccc3)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OCc5ccccc5)C(=O)Cc5c[nH]c6ccc(C)cc56)cc4)c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OCc5ccccc5)C(=O)Cc5c[nH]c6ccc(C)cc56)cc4)cc3)c2c1
InChIInChI=1S/C94H100N12O12/c1-61-25-40-79-76(49-61)70(55-101-79)52-82(107)92(95,43-13-16-46-98-89(113)116-58-64-19-7-4-8-20-64)86(110)104-73-34-28-67(29-35-73)85(68-30-36-74(37-31-68)105-87(111)93(96,83(108)53-71-56-102-80-41-26-62(2)50-77(71)80)44-14-17-47-99-90(114)117-59-65-21-9-5-10-22-65)69-32-38-75(39-33-69)106-88(112)94(97,84(109)54-72-57-103-81-42-27-63(3)51-78(72)81)45-15-18-48-100-91(115)118-60-66-23-11-6-12-24-66/h4-12,19-42,49-51,55-57,85,101-103H,13-18,43-48,52-54,58-60,95-97H2,1-3H3,(H,98,113)(H,99,114)(H,100,115)(H,104,110)(H,105,111)(H,106,112)/t92-,93-,94-/m0/s1
InChIKeyRINAXFNGNPXKBF-PMSUOSEBSA-N
MW1589.91 g/mol
LogP14.87
Rot. Bonds39

About benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate

benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate (PubChem CID 87971645) has the molecular formula C94H100N12O12 and a molecular weight of 1589.91 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate
PubChem CID87971645
Molecular FormulaC94H100N12O12
Molecular Weight1589.91 g/mol
Exact Mass1588.76
IUPAC Namebenzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate
SMILESCc1ccc2[nH]cc(CC(=O)[C@@](N)(CCCCNC(=O)OCc3ccccc3)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OCc5ccccc5)C(=O)Cc5c[nH]c6ccc(C)cc56)cc4)c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OCc5ccccc5)C(=O)Cc5c[nH]c6ccc(C)cc56)cc4)cc3)c2c1
InChIInChI=1S/C94H100N12O12/c1-61-25-40-79-76(49-61)70(55-101-79)52-82(107)92(95,43-13-16-46-98-89(113)116-58-64-19-7-4-8-20-64)86(110)104-73-34-28-67(29-35-73)85(68-30-36-74(37-31-68)105-87(111)93(96,83(108)53-71-56-102-80-41-26-62(2)50-77(71)80)44-14-17-47-99-90(114)117-59-65-21-9-5-10-22-65)69-32-38-75(39-33-69)106-88(112)94(97,84(109)54-72-57-103-81-42-27-63(3)51-78(72)81)45-15-18-48-100-91(115)118-60-66-23-11-6-12-24-66/h4-12,19-42,49-51,55-57,85,101-103H,13-18,43-48,52-54,58-60,95-97H2,1-3H3,(H,98,113)(H,99,114)(H,100,115)(H,104,110)(H,105,111)(H,106,112)/t92-,93-,94-/m0/s1
InChIKeyRINAXFNGNPXKBF-PMSUOSEBSA-N
XLogP14.87
TPSA378.93 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001589.91
LogP ≤ 514.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate (CID 87971645) is benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate is Cc1ccc2[nH]cc(CC(=O)[C@@](N)(CCCCNC(=O)OCc3ccccc3)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OCc5ccccc5)C(=O)Cc5c[nH]c6ccc(C)cc56)cc4)c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OCc5ccccc5)C(=O)Cc5c[nH]c6ccc(C)cc56)cc4)cc3)c2c1.
What is the InChIKey of benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate?
The InChIKey is RINAXFNGNPXKBF-PMSUOSEBSA-N. The full InChI is InChI=1S/C94H100N12O12/c1-61-25-40-79-76(49-61)70(55-101-79)52-82(107)92(95,43-13-16-46-98-89(113)116-58-64-19-7-4-8-20-64)86(110)104-73-34-28-67(29-35-73)85(68-30-36-74(37-31-68)105-87(111)93(96,83(108)53-71-56-102-80-41-26-62(2)50-77(71)80)44-14-17-47-99-90(114)117-59-65-21-9-5-10-22-65)69-32-38-75(39-33-69)106-88(112)94(97,84(109)54-72-57-103-81-42-27-63(3)51-78(72)81)45-15-18-48-100-91(115)118-60-66-23-11-6-12-24-66/h4-12,19-42,49-51,55-57,85,101-103H,13-18,43-48,52-54,58-60,95-97H2,1-3H3,(H,98,113)(H,99,114)(H,100,115)(H,104,110)(H,105,111)(H,106,112)/t92-,93-,94-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate?
benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate has a molecular weight of 1589.91 g/mol, XLogP of 14.87, 39 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methyl-1H-indol-3-yl)acetyl]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate is sourced from PubChem (CID 87971645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).