(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C23H40N8O7 — CID 24851667

IUPAC(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C23H40N8O7/c1-13(2)7-14(8-19(33)31-38)21(35)29-17(9-15-10-26-12-27-15)22(36)30-18(11-32)23(37)28-16(20(25)34)5-3-4-6-24/h10,12-14,16-18,32,38H,3-9,11,24H2,1-2H3,(H2,25,34)(H,26,27)(H,28,37)(H,29,35)(H,30,36)(H,31,33)/t14-,16+,17+,18+/m1/s1
InChIKeyMKRDCNCBHKVOJF-UBDQQSCGSA-N
MW540.62 g/mol
LogP-2.43
Rot. Bonds18

About (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 24851667) has the molecular formula C23H40N8O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID24851667
Molecular FormulaC23H40N8O7
Molecular Weight540.62 g/mol
Exact Mass540.30
IUPAC Name(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C23H40N8O7/c1-13(2)7-14(8-19(33)31-38)21(35)29-17(9-15-10-26-12-27-15)22(36)30-18(11-32)23(37)28-16(20(25)34)5-3-4-6-24/h10,12-14,16-18,32,38H,3-9,11,24H2,1-2H3,(H2,25,34)(H,26,27)(H,28,37)(H,29,35)(H,30,36)(H,31,33)/t14-,16+,17+,18+/m1/s1
InChIKeyMKRDCNCBHKVOJF-UBDQQSCGSA-N
XLogP-2.43
TPSA254.65 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 5-2.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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'}

Analyze (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanamide
CID 71415384
(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 24851030
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18235990
2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
CID 18298903
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]propanoic acid
CID 22705839
6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 22655481
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 18308417
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 10123361
2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 22656642
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18237103
2-[[6-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22703471
2-[[4-amino-2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18298791

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 24851667) is (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is MKRDCNCBHKVOJF-UBDQQSCGSA-N. The full InChI is InChI=1S/C23H40N8O7/c1-13(2)7-14(8-19(33)31-38)21(35)29-17(9-15-10-26-12-27-15)22(36)30-18(11-32)23(37)28-16(20(25)34)5-3-4-6-24/h10,12-14,16-18,32,38H,3-9,11,24H2,1-2H3,(H2,25,34)(H,26,27)(H,28,37)(H,29,35)(H,30,36)(H,31,33)/t14-,16+,17+,18+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 540.62 g/mol, XLogP of -2.43, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 24851667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).