(3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C40H52N6O11 — CID 102468953

IUPAC(3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESC#CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(N)=O
InChIInChI=1S/C40H52N6O11/c1-4-5-7-15-32(47)42-20-11-10-14-29(36(41)52)43-38(54)30(22-25-16-18-27(19-17-25)34(50)26-12-8-6-9-13-26)45-39(55)31(23-33(48)49)44-37(53)28(21-24(2)3)35(51)40(56)46-57/h1,6,8-9,12-13,16-19,24,28-31,35,51,57H,5,7,10-11,14-15,20-23H2,2-3H3,(H2,41,52)(H,42,47)(H,43,54)(H,44,53)(H,45,55)(H,46,56)(H,48,49)/t28-,29+,30+,31+,35+/m1/s1
InChIKeyDODYDVMXSGFSOQ-DDBQUSNFSA-N
MW792.89 g/mol
LogP0.49
Rot. Bonds25

About (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 102468953) has the molecular formula C40H52N6O11 and a molecular weight of 792.89 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID102468953
Molecular FormulaC40H52N6O11
Molecular Weight792.89 g/mol
Exact Mass792.37
IUPAC Name(3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESC#CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(N)=O
InChIInChI=1S/C40H52N6O11/c1-4-5-7-15-32(47)42-20-11-10-14-29(36(41)52)43-38(54)30(22-25-16-18-27(19-17-25)34(50)26-12-8-6-9-13-26)45-39(55)31(23-33(48)49)44-37(53)28(21-24(2)3)35(51)40(56)46-57/h1,6,8-9,12-13,16-19,24,28-31,35,51,57H,5,7,10-11,14-15,20-23H2,2-3H3,(H2,41,52)(H,42,47)(H,43,54)(H,44,53)(H,45,55)(H,46,56)(H,48,49)/t28-,29+,30+,31+,35+/m1/s1
InChIKeyDODYDVMXSGFSOQ-DDBQUSNFSA-N
XLogP0.49
TPSA283.42 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 50.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
CID 6398863
(3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid
CID 20836502
methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 142008477
5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 10676715
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 3012120
(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 24850919
(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide
CID 53364411
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
CID 102178838
ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate
CID 146283387
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide
CID 123949809
N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
CID 101380321

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 102468953) is (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid is C#CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(N)=O.
What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is DODYDVMXSGFSOQ-DDBQUSNFSA-N. The full InChI is InChI=1S/C40H52N6O11/c1-4-5-7-15-32(47)42-20-11-10-14-29(36(41)52)43-38(54)30(22-25-16-18-27(19-17-25)34(50)26-12-8-6-9-13-26)45-39(55)31(23-33(48)49)44-37(53)28(21-24(2)3)35(51)40(56)46-57/h1,6,8-9,12-13,16-19,24,28-31,35,51,57H,5,7,10-11,14-15,20-23H2,2-3H3,(H2,41,52)(H,42,47)(H,43,54)(H,44,53)(H,45,55)(H,46,56)(H,48,49)/t28-,29+,30+,31+,35+/m1/s1.
What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 792.89 g/mol, XLogP of 0.49, 25 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 102468953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).