(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide

C73H85N9O9 — CID 87971072

IUPAC(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCC)NC(=O)Cc3c(C)[nH]c4ccc(OC)cc34)cc2)c2ccc(NC(=O)[C@H](CCCC)NC(=O)Cc3c(C)[nH]c4ccc(OC)cc34)cc2)cc1
InChIInChI=1S/C73H85N9O9/c1-10-13-16-64(80-67(83)40-55-43(4)74-61-34-31-52(89-7)37-58(55)61)71(86)77-49-25-19-46(20-26-49)70(47-21-27-50(28-22-47)78-72(87)65(17-14-11-2)81-68(84)41-56-44(5)75-62-35-32-53(90-8)38-59(56)62)48-23-29-51(30-24-48)79-73(88)66(18-15-12-3)82-69(85)42-57-45(6)76-63-36-33-54(91-9)39-60(57)63/h19-39,64-66,70,74-76H,10-18,40-42H2,1-9H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85)/t64-,65-,66-/m0/s1
InChIKeyODVPGGVSERMBPU-MHKGRQNNSA-N
MW1232.54 g/mol
LogP12.83
Rot. Bonds30

About (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide

(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide (PubChem CID 87971072) has the molecular formula C73H85N9O9 and a molecular weight of 1232.54 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
PubChem CID87971072
Molecular FormulaC73H85N9O9
Molecular Weight1232.54 g/mol
Exact Mass1231.65
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCC)NC(=O)Cc3c(C)[nH]c4ccc(OC)cc34)cc2)c2ccc(NC(=O)[C@H](CCCC)NC(=O)Cc3c(C)[nH]c4ccc(OC)cc34)cc2)cc1
InChIInChI=1S/C73H85N9O9/c1-10-13-16-64(80-67(83)40-55-43(4)74-61-34-31-52(89-7)37-58(55)61)71(86)77-49-25-19-46(20-26-49)70(47-21-27-50(28-22-47)78-72(87)65(17-14-11-2)81-68(84)41-56-44(5)75-62-35-32-53(90-8)38-59(56)62)48-23-29-51(30-24-48)79-73(88)66(18-15-12-3)82-69(85)42-57-45(6)76-63-36-33-54(91-9)39-60(57)63/h19-39,64-66,70,74-76H,10-18,40-42H2,1-9H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85)/t64-,65-,66-/m0/s1
InChIKeyODVPGGVSERMBPU-MHKGRQNNSA-N
XLogP12.83
TPSA249.66 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.54
LogP ≤ 512.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide (CID 87971072) is (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide is CCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCC)NC(=O)Cc3c(C)[nH]c4ccc(OC)cc34)cc2)c2ccc(NC(=O)[C@H](CCCC)NC(=O)Cc3c(C)[nH]c4ccc(OC)cc34)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
The InChIKey is ODVPGGVSERMBPU-MHKGRQNNSA-N. The full InChI is InChI=1S/C73H85N9O9/c1-10-13-16-64(80-67(83)40-55-43(4)74-61-34-31-52(89-7)37-58(55)61)71(86)77-49-25-19-46(20-26-49)70(47-21-27-50(28-22-47)78-72(87)65(17-14-11-2)81-68(84)41-56-44(5)75-62-35-32-53(90-8)38-59(56)62)48-23-29-51(30-24-48)79-73(88)66(18-15-12-3)82-69(85)42-57-45(6)76-63-36-33-54(91-9)39-60(57)63/h19-39,64-66,70,74-76H,10-18,40-42H2,1-9H3,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85)/t64-,65-,66-/m0/s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide?
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide has a molecular weight of 1232.54 g/mol, XLogP of 12.83, 30 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)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 87971072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).