(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide

C50H66N4O11 — CID 10260141

IUPAC(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide
SMILESCOc1cc(CC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(C)C)C(C)C)cc(OC)c1OC
InChIInChI=1S/C50H66N4O11/c1-30(2)45(53-43(56)27-34-23-39(60-5)47(64-9)40(24-34)61-6)49(58)51-36(21-32-17-13-11-14-18-32)29-38(55)37(22-33-19-15-12-16-20-33)52-50(59)46(31(3)4)54-44(57)28-35-25-41(62-7)48(65-10)42(26-35)63-8/h11-20,23-26,30-31,36-38,45-46,55H,21-22,27-29H2,1-10H3,(H,51,58)(H,52,59)(H,53,56)(H,54,57)/t36-,37-,38-,45-,46-/m0/s1
InChIKeyJYKATNMHNWWSMO-XLDIQWMQSA-N
MW899.09 g/mol
LogP5.01
Rot. Bonds25

About (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide

(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide (PubChem CID 10260141) has the molecular formula C50H66N4O11 and a molecular weight of 899.09 g/mol. Its IUPAC name is (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide
PubChem CID10260141
Molecular FormulaC50H66N4O11
Molecular Weight899.09 g/mol
Exact Mass898.47
IUPAC Name(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide
SMILESCOc1cc(CC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(C)C)C(C)C)cc(OC)c1OC
InChIInChI=1S/C50H66N4O11/c1-30(2)45(53-43(56)27-34-23-39(60-5)47(64-9)40(24-34)61-6)49(58)51-36(21-32-17-13-11-14-18-32)29-38(55)37(22-33-19-15-12-16-20-33)52-50(59)46(31(3)4)54-44(57)28-35-25-41(62-7)48(65-10)42(26-35)63-8/h11-20,23-26,30-31,36-38,45-46,55H,21-22,27-29H2,1-10H3,(H,51,58)(H,52,59)(H,53,56)(H,54,57)/t36-,37-,38-,45-,46-/m0/s1
InChIKeyJYKATNMHNWWSMO-XLDIQWMQSA-N
XLogP5.01
TPSA192.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.09
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide with MolForge

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Related Compounds

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CID 14390141
{3-[(1r)-1-[({(2s)-1-[(2s)-2-Cyclohexyl-2-(3,4,5-Trimethoxyphenyl)acetyl]piperidin-2-Yl}carbonyl)amino]-3-(3,4-Dimethoxyphenyl)propyl]phenoxy}acetic Acid
CID 117967835
17,24-Dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
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Lasinavir
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CID 155817657
[(1R)-1-[3-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
CID 44584914
(2S)-N-[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 10350822
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CID 10462501
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CID 11308527
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-1-[[(2S,3R,4R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 44276021

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide (CID 10260141) is (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide is COc1cc(CC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(C)C)C(C)C)cc(OC)c1OC.
What is the InChIKey of (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide?
The InChIKey is JYKATNMHNWWSMO-XLDIQWMQSA-N. The full InChI is InChI=1S/C50H66N4O11/c1-30(2)45(53-43(56)27-34-23-39(60-5)47(64-9)40(24-34)61-6)49(58)51-36(21-32-17-13-11-14-18-32)29-38(55)37(22-33-19-15-12-16-20-33)52-50(59)46(31(3)4)54-44(57)28-35-25-41(62-7)48(65-10)42(26-35)63-8/h11-20,23-26,30-31,36-38,45-46,55H,21-22,27-29H2,1-10H3,(H,51,58)(H,52,59)(H,53,56)(H,54,57)/t36-,37-,38-,45-,46-/m0/s1.
What are the key properties of (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide?
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide has a molecular weight of 899.09 g/mol, XLogP of 5.01, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide is sourced from PubChem (CID 10260141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).