benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate

C94H100N12O12 — CID 90996449

IUPACbenzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate
SMILESCc1ccc2[nH]cc(CC(=O)N(C(=O)OCc3ccccc3)[C@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(C)cc56)C(=O)OCc5ccccc5)cc4)c4ccc(NC(=O)[C@@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(C)cc56)C(=O)OCc5ccccc5)cc4)cc3)c2c1
InChIInChI=1S/C94H100N12O12/c1-61-28-43-79-76(49-61)70(55-98-79)52-85(107)104(92(113)116-58-64-19-7-4-8-20-64)82(25-13-16-46-95)89(110)101-73-37-31-67(32-38-73)88(68-33-39-74(40-34-68)102-90(111)83(26-14-17-47-96)105(93(114)117-59-65-21-9-5-10-22-65)86(108)53-71-56-99-80-44-29-62(2)50-77(71)80)69-35-41-75(42-36-69)103-91(112)84(27-15-18-48-97)106(94(115)118-60-66-23-11-6-12-24-66)87(109)54-72-57-100-81-45-30-63(3)51-78(72)81/h4-12,19-24,28-45,49-51,55-57,82-84,88,98-100H,13-18,25-27,46-48,52-54,58-60,95-97H2,1-3H3,(H,101,110)(H,102,111)(H,103,112)/t82-,83-,84-/m1/s1
InChIKeyMNUQPLHZFNTRSV-RMYKLPBMSA-N
MW1589.91 g/mol
LogP15.77
Rot. Bonds36

About benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate

benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate (PubChem CID 90996449) has the molecular formula C94H100N12O12 and a molecular weight of 1589.91 g/mol. Its IUPAC name is benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate
PubChem CID90996449
Molecular FormulaC94H100N12O12
Molecular Weight1589.91 g/mol
Exact Mass1588.76
IUPAC Namebenzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate
SMILESCc1ccc2[nH]cc(CC(=O)N(C(=O)OCc3ccccc3)[C@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(C)cc56)C(=O)OCc5ccccc5)cc4)c4ccc(NC(=O)[C@@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(C)cc56)C(=O)OCc5ccccc5)cc4)cc3)c2c1
InChIInChI=1S/C94H100N12O12/c1-61-28-43-79-76(49-61)70(55-98-79)52-85(107)104(92(113)116-58-64-19-7-4-8-20-64)82(25-13-16-46-95)89(110)101-73-37-31-67(32-38-73)88(68-33-39-74(40-34-68)102-90(111)83(26-14-17-47-96)105(93(114)117-59-65-21-9-5-10-22-65)86(108)53-71-56-99-80-44-29-62(2)50-77(71)80)69-35-41-75(42-36-69)103-91(112)84(27-15-18-48-97)106(94(115)118-60-66-23-11-6-12-24-66)87(109)54-72-57-100-81-45-30-63(3)51-78(72)81/h4-12,19-24,28-45,49-51,55-57,82-84,88,98-100H,13-18,25-27,46-48,52-54,58-60,95-97H2,1-3H3,(H,101,110)(H,102,111)(H,103,112)/t82-,83-,84-/m1/s1
InChIKeyMNUQPLHZFNTRSV-RMYKLPBMSA-N
XLogP15.77
TPSA352.56 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001589.91
LogP ≤ 515.77
H-Bond Donors ≤ 59
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate
CID 91477059
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
CID 87970274
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride
CID 87971101
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride
CID 87971275
tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate
CID 90818868
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate
CID 123849952
benzyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 174667754
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide
CID 87971655
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate?
The IUPAC name of benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate (CID 90996449) is benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate?
The canonical SMILES for benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate is Cc1ccc2[nH]cc(CC(=O)N(C(=O)OCc3ccccc3)[C@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(C)cc56)C(=O)OCc5ccccc5)cc4)c4ccc(NC(=O)[C@@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(C)cc56)C(=O)OCc5ccccc5)cc4)cc3)c2c1.
What is the InChIKey of benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate?
The InChIKey is MNUQPLHZFNTRSV-RMYKLPBMSA-N. The full InChI is InChI=1S/C94H100N12O12/c1-61-28-43-79-76(49-61)70(55-98-79)52-85(107)104(92(113)116-58-64-19-7-4-8-20-64)82(25-13-16-46-95)89(110)101-73-37-31-67(32-38-73)88(68-33-39-74(40-34-68)102-90(111)83(26-14-17-47-96)105(93(114)117-59-65-21-9-5-10-22-65)86(108)53-71-56-99-80-44-29-62(2)50-77(71)80)69-35-41-75(42-36-69)103-91(112)84(27-15-18-48-97)106(94(115)118-60-66-23-11-6-12-24-66)87(109)54-72-57-100-81-45-30-63(3)51-78(72)81/h4-12,19-24,28-45,49-51,55-57,82-84,88,98-100H,13-18,25-27,46-48,52-54,58-60,95-97H2,1-3H3,(H,101,110)(H,102,111)(H,103,112)/t82-,83-,84-/m1/s1.
What are the key properties of benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate?
benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate has a molecular weight of 1589.91 g/mol, XLogP of 15.77, 36 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate is sourced from PubChem (CID 90996449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).