benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate

C85H82N12O12 — CID 20779498

IUPACbenzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate
SMILESO=C(Cc1c[nH]c2ccccc12)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CCNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C85H82N12O12/c98-76(46-61-49-89-70-25-13-10-22-67(61)70)95-73(40-43-86-83(104)107-52-55-16-4-1-5-17-55)80(101)92-64-34-28-58(29-35-64)79(59-30-36-65(37-31-59)93-81(102)74(41-44-87-84(105)108-53-56-18-6-2-7-19-56)96-77(99)47-62-50-90-71-26-14-11-23-68(62)71)60-32-38-66(39-33-60)94-82(103)75(42-45-88-85(106)109-54-57-20-8-3-9-21-57)97-78(100)48-63-51-91-72-27-15-12-24-69(63)72/h1-39,49-51,73-75,79,89-91H,40-48,52-54H2,(H,86,104)(H,87,105)(H,88,106)(H,92,101)(H,93,102)(H,94,103)(H,95,98)(H,96,99)(H,97,100)/t73-,74-,75-/m0/s1
InChIKeyIXONSXKLGISZEF-UCBZISERSA-N
MW1463.66 g/mol
LogP12.26
Rot. Bonds33

About benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate

benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate (PubChem CID 20779498) has the molecular formula C85H82N12O12 and a molecular weight of 1463.66 g/mol. Its IUPAC name is benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate
PubChem CID20779498
Molecular FormulaC85H82N12O12
Molecular Weight1463.66 g/mol
Exact Mass1462.62
IUPAC Namebenzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate
SMILESO=C(Cc1c[nH]c2ccccc12)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CCNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C85H82N12O12/c98-76(46-61-49-89-70-25-13-10-22-67(61)70)95-73(40-43-86-83(104)107-52-55-16-4-1-5-17-55)80(101)92-64-34-28-58(29-35-64)79(59-30-36-65(37-31-59)93-81(102)74(41-44-87-84(105)108-53-56-18-6-2-7-19-56)96-77(99)47-62-50-90-71-26-14-11-23-68(62)71)60-32-38-66(39-33-60)94-82(103)75(42-45-88-85(106)109-54-57-20-8-3-9-21-57)97-78(100)48-63-51-91-72-27-15-12-24-69(63)72/h1-39,49-51,73-75,79,89-91H,40-48,52-54H2,(H,86,104)(H,87,105)(H,88,106)(H,92,101)(H,93,102)(H,94,103)(H,95,98)(H,96,99)(H,97,100)/t73-,74-,75-/m0/s1
InChIKeyIXONSXKLGISZEF-UCBZISERSA-N
XLogP12.26
TPSA336.96 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.66
LogP ≤ 512.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate (CID 20779498) is benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate is O=C(Cc1c[nH]c2ccccc12)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CCNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate?
The InChIKey is IXONSXKLGISZEF-UCBZISERSA-N. The full InChI is InChI=1S/C85H82N12O12/c98-76(46-61-49-89-70-25-13-10-22-67(61)70)95-73(40-43-86-83(104)107-52-55-16-4-1-5-17-55)80(101)92-64-34-28-58(29-35-64)79(59-30-36-65(37-31-59)93-81(102)74(41-44-87-84(105)108-53-56-18-6-2-7-19-56)96-77(99)47-62-50-90-71-26-14-11-23-68(62)71)60-32-38-66(39-33-60)94-82(103)75(42-45-88-85(106)109-54-57-20-8-3-9-21-57)97-78(100)48-63-51-91-72-27-15-12-24-69(63)72/h1-39,49-51,73-75,79,89-91H,40-48,52-54H2,(H,86,104)(H,87,105)(H,88,106)(H,92,101)(H,93,102)(H,94,103)(H,95,98)(H,96,99)(H,97,100)/t73-,74-,75-/m0/s1.
What are the key properties of benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate?
benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate has a molecular weight of 1463.66 g/mol, XLogP of 12.26, 33 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-4-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]methyl]anilino]-3-[[2-(1H-indol-3-yl)acetyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 20779498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).