(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide

C79H73N9O6 — CID 87970896

IUPAC(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C79H73N9O6/c1-49-64(61-25-13-16-28-67(61)80-49)46-73(89)86-70(43-52-19-7-4-8-20-52)77(92)83-58-37-31-55(32-38-58)76(56-33-39-59(40-34-56)84-78(93)71(44-53-21-9-5-10-22-53)87-74(90)47-65-50(2)81-68-29-17-14-26-62(65)68)57-35-41-60(42-36-57)85-79(94)72(45-54-23-11-6-12-24-54)88-75(91)48-66-51(3)82-69-30-18-15-27-63(66)69/h4-42,70-72,76,80-82H,43-48H2,1-3H3,(H,83,92)(H,84,93)(H,85,94)(H,86,89)(H,87,90)(H,88,91)/t70-,71-,72-/m0/s1
InChIKeyJTPNSGSBVXPJOU-YREGAECOSA-N
MW1244.51 g/mol
LogP12.96
Rot. Bonds24

About (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 87970896) has the molecular formula C79H73N9O6 and a molecular weight of 1244.51 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID87970896
Molecular FormulaC79H73N9O6
Molecular Weight1244.51 g/mol
Exact Mass1243.57
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C79H73N9O6/c1-49-64(61-25-13-16-28-67(61)80-49)46-73(89)86-70(43-52-19-7-4-8-20-52)77(92)83-58-37-31-55(32-38-58)76(56-33-39-59(40-34-56)84-78(93)71(44-53-21-9-5-10-22-53)87-74(90)47-65-50(2)81-68-29-17-14-26-62(65)68)57-35-41-60(42-36-57)85-79(94)72(45-54-23-11-6-12-24-54)88-75(91)48-66-51(3)82-69-30-18-15-27-63(66)69/h4-42,70-72,76,80-82H,43-48H2,1-3H3,(H,83,92)(H,84,93)(H,85,94)(H,86,89)(H,87,90)(H,88,91)/t70-,71-,72-/m0/s1
InChIKeyJTPNSGSBVXPJOU-YREGAECOSA-N
XLogP12.96
TPSA221.97 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.51
LogP ≤ 512.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide (CID 87970896) is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide is Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is JTPNSGSBVXPJOU-YREGAECOSA-N. The full InChI is InChI=1S/C79H73N9O6/c1-49-64(61-25-13-16-28-67(61)80-49)46-73(89)86-70(43-52-19-7-4-8-20-52)77(92)83-58-37-31-55(32-38-58)76(56-33-39-59(40-34-56)84-78(93)71(44-53-21-9-5-10-22-53)87-74(90)47-65-50(2)81-68-29-17-14-26-62(65)68)57-35-41-60(42-36-57)85-79(94)72(45-54-23-11-6-12-24-54)88-75(91)48-66-51(3)82-69-30-18-15-27-63(66)69/h4-42,70-72,76,80-82H,43-48H2,1-3H3,(H,83,92)(H,84,93)(H,85,94)(H,86,89)(H,87,90)(H,88,91)/t70-,71-,72-/m0/s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 1244.51 g/mol, XLogP of 12.96, 24 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 87970896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).