(2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide

C28H40N6O4 — CID 10392082

IUPAC(2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](CC(C)C)C(CCCc1ccccc1)C(=O)NO
InChIInChI=1S/C28H40N6O4/c1-18(2)16-23(22(26(36)34-38)11-7-10-19-8-5-4-6-9-19)25(35)33-24(27(37)31-3)17-20-12-14-21(15-13-20)32-28(29)30/h4-6,8-9,12-15,18,22-24,38H,7,10-11,16-17H2,1-3H3,(H,31,37)(H,33,35)(H,34,36)(H4,29,30,32)/t22?,23-,24+/m1/s1
InChIKeyQKOVHOITGZCHQW-XQFMJXHWSA-N
MW524.67 g/mol
LogP2.17
Rot. Bonds14

About (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide

(2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide (PubChem CID 10392082) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide
PubChem CID10392082
Molecular FormulaC28H40N6O4
Molecular Weight524.67 g/mol
Exact Mass524.31
IUPAC Name(2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](CC(C)C)C(CCCc1ccccc1)C(=O)NO
InChIInChI=1S/C28H40N6O4/c1-18(2)16-23(22(26(36)34-38)11-7-10-19-8-5-4-6-9-19)25(35)33-24(27(37)31-3)17-20-12-14-21(15-13-20)32-28(29)30/h4-6,8-9,12-15,18,22-24,38H,7,10-11,16-17H2,1-3H3,(H,31,37)(H,33,35)(H,34,36)(H4,29,30,32)/t22?,23-,24+/m1/s1
InChIKeyQKOVHOITGZCHQW-XQFMJXHWSA-N
XLogP2.17
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Phenylalaninamide
CID 445370
(R)-N1-((S)-3,3-dimethyl-1-oxo-1-(phenylamino)butan-2-yl)-N4-hydroxy-2-(3-phenylpropyl)succinamide
CID 44368849
N-(1-anilino-3,3-dimethyl-1-oxobutan-2-yl)-N'-hydroxy-2-(3-phenylpropyl)butanediamide
CID 75018100
cinnamoyl(E)-Phe(4-F)-Phe(4-guanidino)-Leu-Arg-Arg-NH2
CID 10350886
cinnamoyl(E)-Phe(4-F)-Phe(4-guanidino)-Leu-Arg-Orn(propionyl)(propionyl)-NH2
CID 10653465
Ac-Arg-Val-Phe(4-guanidino)-NHBn(4-amidino)
CID 71735667
cinnamoyl(E)-Phe(4-F)-Phe(4-guanidino)-Leu-Arg-Orn-NH2
CID 10418273
(R)-N5-benzyl-N1-hydroxy-N2-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)pentane-1,2,5-tricarboxamide
CID 10479752
Octanedioic acid hydroxyamide (2-phenyl-1-phenylcarbamoyl-ethyl)-amide
CID 11090905
(2S,3R)-N'-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N-hydroxy-2-methyl-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 44281786
(2S)-2-[[(2S)-2-[4-(diaminomethylideneamino)butanoylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-hydroxy-N-[(1S)-1-phenylethyl]butanamide
CID 44337861
(2S)-2-[[(2S)-2-[4-(diaminomethylideneamino)butanoylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-hydroxy-N-[(2S)-1-phenylpropan-2-yl]butanamide
CID 44337862

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide (CID 10392082) is (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide is CNC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](CC(C)C)C(CCCc1ccccc1)C(=O)NO.
What is the InChIKey of (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide?
The InChIKey is QKOVHOITGZCHQW-XQFMJXHWSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-18(2)16-23(22(26(36)34-38)11-7-10-19-8-5-4-6-9-19)25(35)33-24(27(37)31-3)17-20-12-14-21(15-13-20)32-28(29)30/h4-6,8-9,12-15,18,22-24,38H,7,10-11,16-17H2,1-3H3,(H,31,37)(H,33,35)(H,34,36)(H4,29,30,32)/t22?,23-,24+/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide?
(2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide has a molecular weight of 524.67 g/mol, XLogP of 2.17, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-3-[4-(diaminomethylideneamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide is sourced from PubChem (CID 10392082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).