(4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid

C70H73N9O15 — CID 20779524

IUPAC(4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCC(=O)O)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C70H73N9O15/c1-37-49(52-31-46(92-4)19-22-55(52)71-37)34-61(80)77-58(25-28-64(83)84)68(89)74-43-13-7-40(8-14-43)67(41-9-15-44(16-10-41)75-69(90)59(26-29-65(85)86)78-62(81)35-50-38(2)72-56-23-20-47(93-5)32-53(50)56)42-11-17-45(18-12-42)76-70(91)60(27-30-66(87)88)79-63(82)36-51-39(3)73-57-24-21-48(94-6)33-54(51)57/h7-24,31-33,58-60,67,71-73H,25-30,34-36H2,1-6H3,(H,74,89)(H,75,90)(H,76,91)(H,77,80)(H,78,81)(H,79,82)(H,83,84)(H,85,86)(H,87,88)/t58-,59-,60-/m0/s1
InChIKeyGWSFNHNYDDUZKL-RATTXREYSA-N
MW1280.40 g/mol
LogP8.85
Rot. Bonds30

About (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid

(4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid (PubChem CID 20779524) has the molecular formula C70H73N9O15 and a molecular weight of 1280.40 g/mol. Its IUPAC name is (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid
PubChem CID20779524
Molecular FormulaC70H73N9O15
Molecular Weight1280.40 g/mol
Exact Mass1279.52
IUPAC Name(4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCC(=O)O)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C70H73N9O15/c1-37-49(52-31-46(92-4)19-22-55(52)71-37)34-61(80)77-58(25-28-64(83)84)68(89)74-43-13-7-40(8-14-43)67(41-9-15-44(16-10-41)75-69(90)59(26-29-65(85)86)78-62(81)35-50-38(2)72-56-23-20-47(93-5)32-53(50)56)42-11-17-45(18-12-42)76-70(91)60(27-30-66(87)88)79-63(82)36-51-39(3)73-57-24-21-48(94-6)33-54(51)57/h7-24,31-33,58-60,67,71-73H,25-30,34-36H2,1-6H3,(H,74,89)(H,75,90)(H,76,91)(H,77,80)(H,78,81)(H,79,82)(H,83,84)(H,85,86)(H,87,88)/t58-,59-,60-/m0/s1
InChIKeyGWSFNHNYDDUZKL-RATTXREYSA-N
XLogP8.85
TPSA361.56 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001280.40
LogP ≤ 58.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid (CID 20779524) is (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCC(=O)O)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid?
The InChIKey is GWSFNHNYDDUZKL-RATTXREYSA-N. The full InChI is InChI=1S/C70H73N9O15/c1-37-49(52-31-46(92-4)19-22-55(52)71-37)34-61(80)77-58(25-28-64(83)84)68(89)74-43-13-7-40(8-14-43)67(41-9-15-44(16-10-41)75-69(90)59(26-29-65(85)86)78-62(81)35-50-38(2)72-56-23-20-47(93-5)32-53(50)56)42-11-17-45(18-12-42)76-70(91)60(27-30-66(87)88)79-63(82)36-51-39(3)73-57-24-21-48(94-6)33-54(51)57/h7-24,31-33,58-60,67,71-73H,25-30,34-36H2,1-6H3,(H,74,89)(H,75,90)(H,76,91)(H,77,80)(H,78,81)(H,79,82)(H,83,84)(H,85,86)(H,87,88)/t58-,59-,60-/m0/s1.
What are the key properties of (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid?
(4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid has a molecular weight of 1280.40 g/mol, XLogP of 8.85, 30 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-[bis[4-[[(2S)-4-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanoyl]amino]phenyl]methyl]anilino]-4-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20779524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).