(3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide

C37H63N5O7 — CID 11505769

IUPAC(3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)C(c1ccc(O)cc1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C
InChIInChI=1S/C37H63N5O7/c1-11-14-27(34(46)40-28(19-21(4)5)29(44)20-30(45)41-32(23(8)9)36(48)38-13-3)39-37(49)33(24(10)12-2)42-35(47)31(22(6)7)25-15-17-26(43)18-16-25/h15-18,21-24,27-29,31-33,43-44H,11-14,19-20H2,1-10H3,(H,38,48)(H,39,49)(H,40,46)(H,41,45)(H,42,47)/t24-,27-,28-,29-,31?,32-,33-/m0/s1
InChIKeyCKVIACGEXRLBIF-CWLDWXTBSA-N
MW689.94 g/mol
LogP3.51
Rot. Bonds21

About (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide

(3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide (PubChem CID 11505769) has the molecular formula C37H63N5O7 and a molecular weight of 689.94 g/mol. Its IUPAC name is (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide.

Molecular Properties

Compound Name(3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide
PubChem CID11505769
Molecular FormulaC37H63N5O7
Molecular Weight689.94 g/mol
Exact Mass689.47
IUPAC Name(3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)C(c1ccc(O)cc1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C
InChIInChI=1S/C37H63N5O7/c1-11-14-27(34(46)40-28(19-21(4)5)29(44)20-30(45)41-32(23(8)9)36(48)38-13-3)39-37(49)33(24(10)12-2)42-35(47)31(22(6)7)25-15-17-26(43)18-16-25/h15-18,21-24,27-29,31-33,43-44H,11-14,19-20H2,1-10H3,(H,38,48)(H,39,49)(H,40,46)(H,41,45)(H,42,47)/t24-,27-,28-,29-,31?,32-,33-/m0/s1
InChIKeyCKVIACGEXRLBIF-CWLDWXTBSA-N
XLogP3.51
TPSA185.96 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.94
LogP ≤ 53.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide with MolForge

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Related Compounds

5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11607040
5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11512854
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 143138436
1-acetyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;methane
CID 158600883
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
3-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid;methane
CID 157401941
(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375
(2S)-2-[[(2S)-5-amino-2-[[(3S,4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 56671665
5-[[(2S)-1-[[(2S)-4-amino-1-[[(4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11714362
5-[[(2S,3S)-1-[[(2S)-1-[[(4R)-1-[(4-hydroxyphenyl)methylamino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 71177564
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
CID 58057427
[(1Z,3E)-3-[[(2S,3S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]penta-1,3-dienyl]-hydroxyazanium
CID 143138457

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide?
The IUPAC name of (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide (CID 11505769) is (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide.
What is the SMILES notation for (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide?
The canonical SMILES for (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide is CCC[C@H](NC(=O)[C@@H](NC(=O)C(c1ccc(O)cc1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.
What is the InChIKey of (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide?
The InChIKey is CKVIACGEXRLBIF-CWLDWXTBSA-N. The full InChI is InChI=1S/C37H63N5O7/c1-11-14-27(34(46)40-28(19-21(4)5)29(44)20-30(45)41-32(23(8)9)36(48)38-13-3)39-37(49)33(24(10)12-2)42-35(47)31(22(6)7)25-15-17-26(43)18-16-25/h15-18,21-24,27-29,31-33,43-44H,11-14,19-20H2,1-10H3,(H,38,48)(H,39,49)(H,40,46)(H,41,45)(H,42,47)/t24-,27-,28-,29-,31?,32-,33-/m0/s1.
What are the key properties of (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide?
(3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide has a molecular weight of 689.94 g/mol, XLogP of 3.51, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-[[(2S)-2-[[(2S,3S)-2-[[2-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-6-methylheptanamide is sourced from PubChem (CID 11505769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).