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

C82H76N12O12 — CID 20779500

IUPACbenzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate
SMILESO=C(Cc1c[nH]c2ccccc12)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C82H76N12O12/c95-73(40-58-43-83-67-25-13-10-22-64(58)67)92-70(46-86-80(101)104-49-52-16-4-1-5-17-52)77(98)89-61-34-28-55(29-35-61)76(56-30-36-62(37-31-56)90-78(99)71(47-87-81(102)105-50-53-18-6-2-7-19-53)93-74(96)41-59-44-84-68-26-14-11-23-65(59)68)57-32-38-63(39-33-57)91-79(100)72(48-88-82(103)106-51-54-20-8-3-9-21-54)94-75(97)42-60-45-85-69-27-15-12-24-66(60)69/h1-39,43-45,70-72,76,83-85H,40-42,46-51H2,(H,86,101)(H,87,102)(H,88,103)(H,89,98)(H,90,99)(H,91,100)(H,92,95)(H,93,96)(H,94,97)/t70-,71-,72-/m0/s1
InChIKeyKKTCRXRHQWLKAH-YREGAECOSA-N
MW1421.58 g/mol
LogP11.09
Rot. Bonds30

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

benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate (PubChem CID 20779500) has the molecular formula C82H76N12O12 and a molecular weight of 1421.58 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate
PubChem CID20779500
Molecular FormulaC82H76N12O12
Molecular Weight1421.58 g/mol
Exact Mass1420.57
IUPAC Namebenzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate
SMILESO=C(Cc1c[nH]c2ccccc12)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C82H76N12O12/c95-73(40-58-43-83-67-25-13-10-22-64(58)67)92-70(46-86-80(101)104-49-52-16-4-1-5-17-52)77(98)89-61-34-28-55(29-35-61)76(56-30-36-62(37-31-56)90-78(99)71(47-87-81(102)105-50-53-18-6-2-7-19-53)93-74(96)41-59-44-84-68-26-14-11-23-65(59)68)57-32-38-63(39-33-57)91-79(100)72(48-88-82(103)106-51-54-20-8-3-9-21-54)94-75(97)42-60-45-85-69-27-15-12-24-66(60)69/h1-39,43-45,70-72,76,83-85H,40-42,46-51H2,(H,86,101)(H,87,102)(H,88,103)(H,89,98)(H,90,99)(H,91,100)(H,92,95)(H,93,96)(H,94,97)/t70-,71-,72-/m0/s1
InChIKeyKKTCRXRHQWLKAH-YREGAECOSA-N
XLogP11.09
TPSA336.96 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001421.58
LogP ≤ 511.09
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-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate (CID 20779500) is benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate is O=C(Cc1c[nH]c2ccccc12)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](CNC(=O)OCc3ccccc3)NC(=O)Cc3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate?
The InChIKey is KKTCRXRHQWLKAH-YREGAECOSA-N. The full InChI is InChI=1S/C82H76N12O12/c95-73(40-58-43-83-67-25-13-10-22-64(58)67)92-70(46-86-80(101)104-49-52-16-4-1-5-17-52)77(98)89-61-34-28-55(29-35-61)76(56-30-36-62(37-31-56)90-78(99)71(47-87-81(102)105-50-53-18-6-2-7-19-53)93-74(96)41-59-44-84-68-26-14-11-23-65(59)68)57-32-38-63(39-33-57)91-79(100)72(48-88-82(103)106-51-54-20-8-3-9-21-54)94-75(97)42-60-45-85-69-27-15-12-24-66(60)69/h1-39,43-45,70-72,76,83-85H,40-42,46-51H2,(H,86,101)(H,87,102)(H,88,103)(H,89,98)(H,90,99)(H,91,100)(H,92,95)(H,93,96)(H,94,97)/t70-,71-,72-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate?
benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate has a molecular weight of 1421.58 g/mol, XLogP of 11.09, 30 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[4-[bis[4-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]methyl]anilino]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 20779500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).