(2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide

C70H61N9O6S3 — CID 87971273

IUPAC(2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide
SMILESO=C(Cc1ccsc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C70H61N9O6S3/c80-64(31-43-25-28-86-40-43)77-61(34-49-37-71-58-10-4-1-7-55(49)58)68(83)74-52-19-13-46(14-20-52)67(47-15-21-53(22-16-47)75-69(84)62(78-65(81)32-44-26-29-87-41-44)35-50-38-72-59-11-5-2-8-56(50)59)48-17-23-54(24-18-48)76-70(85)63(79-66(82)33-45-27-30-88-42-45)36-51-39-73-60-12-6-3-9-57(51)60/h1-30,37-42,61-63,67,71-73H,31-36H2,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82)/t61-,62-,63-/m0/s1
InChIKeyIUCXGNJJDSYHQB-QPUNLCADSA-N
MW1220.52 g/mol
LogP12.22
Rot. Bonds24

About (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide

(2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide (PubChem CID 87971273) has the molecular formula C70H61N9O6S3 and a molecular weight of 1220.52 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide
PubChem CID87971273
Molecular FormulaC70H61N9O6S3
Molecular Weight1220.52 g/mol
Exact Mass1219.39
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide
SMILESO=C(Cc1ccsc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C70H61N9O6S3/c80-64(31-43-25-28-86-40-43)77-61(34-49-37-71-58-10-4-1-7-55(49)58)68(83)74-52-19-13-46(14-20-52)67(47-15-21-53(22-16-47)75-69(84)62(78-65(81)32-44-26-29-87-41-44)35-50-38-72-59-11-5-2-8-56(50)59)48-17-23-54(24-18-48)76-70(85)63(79-66(82)33-45-27-30-88-42-45)36-51-39-73-60-12-6-3-9-57(51)60/h1-30,37-42,61-63,67,71-73H,31-36H2,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82)/t61-,62-,63-/m0/s1
InChIKeyIUCXGNJJDSYHQB-QPUNLCADSA-N
XLogP12.22
TPSA221.97 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.52
LogP ≤ 512.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide (CID 87971273) is (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide is O=C(Cc1ccsc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Cc3ccsc3)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide?
The InChIKey is IUCXGNJJDSYHQB-QPUNLCADSA-N. The full InChI is InChI=1S/C70H61N9O6S3/c80-64(31-43-25-28-86-40-43)77-61(34-49-37-71-58-10-4-1-7-55(49)58)68(83)74-52-19-13-46(14-20-52)67(47-15-21-53(22-16-47)75-69(84)62(78-65(81)32-44-26-29-87-41-44)35-50-38-72-59-11-5-2-8-56(50)59)48-17-23-54(24-18-48)76-70(85)63(79-66(82)33-45-27-30-88-42-45)36-51-39-73-60-12-6-3-9-57(51)60/h1-30,37-42,61-63,67,71-73H,31-36H2,(H,74,83)(H,75,84)(H,76,85)(H,77,80)(H,78,81)(H,79,82)/t61-,62-,63-/m0/s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide?
(2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide has a molecular weight of 1220.52 g/mol, XLogP of 12.22, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[bis[4-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(1H-indol-3-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide is sourced from PubChem (CID 87971273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).