[2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate

C27H41N7O10 — CID 10282654

IUPAC[2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate
SMILESCNC(CCCN(O)C(=O)CCNC(=O)C(C)NC(=O)C(N)COC(=O)c1ccccc1O)C(=O)NC1CCCN(O)C1=O
InChIInChI=1S/C27H41N7O10/c1-16(31-24(38)18(28)15-44-27(41)17-7-3-4-10-21(17)35)23(37)30-12-11-22(36)33(42)13-5-8-19(29-2)25(39)32-20-9-6-14-34(43)26(20)40/h3-4,7,10,16,18-20,29,35,42-43H,5-6,8-9,11-15,28H2,1-2H3,(H,30,37)(H,31,38)(H,32,39)
InChIKeyKNPIAGSRCKISTI-UHFFFAOYSA-N
MW623.66 g/mol
LogP-2.03
Rot. Bonds16

About [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate

[2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate (PubChem CID 10282654) has the molecular formula C27H41N7O10 and a molecular weight of 623.66 g/mol. Its IUPAC name is [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate
PubChem CID10282654
Molecular FormulaC27H41N7O10
Molecular Weight623.66 g/mol
Exact Mass623.29
IUPAC Name[2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate
SMILESCNC(CCCN(O)C(=O)CCNC(=O)C(C)NC(=O)C(N)COC(=O)c1ccccc1O)C(=O)NC1CCCN(O)C1=O
InChIInChI=1S/C27H41N7O10/c1-16(31-24(38)18(28)15-44-27(41)17-7-3-4-10-21(17)35)23(37)30-12-11-22(36)33(42)13-5-8-19(29-2)25(39)32-20-9-6-14-34(43)26(20)40/h3-4,7,10,16,18-20,29,35,42-43H,5-6,8-9,11-15,28H2,1-2H3,(H,30,37)(H,31,38)(H,32,39)
InChIKeyKNPIAGSRCKISTI-UHFFFAOYSA-N
XLogP-2.03
TPSA252.96 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.66
LogP ≤ 5-2.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate with MolForge

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Related Compounds

N-[1-[[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxybenzamide
CID 162857023
benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 11113569
N-[4-[(2,3-dihydroxybenzoyl)amino]-5-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-5-oxopentyl]-2,3-dihydroxybenzamide
CID 44542889
benzyl N-[(2S)-5-[hydroxy-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-phenylmethoxypiperidin-3-yl]amino]-5-(phenylmethoxycarbonylamino)pentan-2-yl]amino]pentan-2-yl]-N-methylcarbamate
CID 101190606
N-[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 135502566
3-hydroxy-N-(1-hydroxy-2-oxoazepan-3-yl)-2-methylpropanamide
CID 20698682
[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 2-[[2-(2,3-dihydroxyphenyl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-6-[dodecanoyl(hydroxy)amino]hexanoate
CID 135469231
2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide
CID 59872516
[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl] 6-[hexadec-2-enoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
CID 163104348
[(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
CID 135449523
4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 11698310
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidin-3-yl]propanamide
CID 59415482

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate?
The IUPAC name of [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate (CID 10282654) is [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate?
The canonical SMILES for [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate is CNC(CCCN(O)C(=O)CCNC(=O)C(C)NC(=O)C(N)COC(=O)c1ccccc1O)C(=O)NC1CCCN(O)C1=O.
What is the InChIKey of [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate?
The InChIKey is KNPIAGSRCKISTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O10/c1-16(31-24(38)18(28)15-44-27(41)17-7-3-4-10-21(17)35)23(37)30-12-11-22(36)33(42)13-5-8-19(29-2)25(39)32-20-9-6-14-34(43)26(20)40/h3-4,7,10,16,18-20,29,35,42-43H,5-6,8-9,11-15,28H2,1-2H3,(H,30,37)(H,31,38)(H,32,39).
What are the key properties of [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate?
[2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate has a molecular weight of 623.66 g/mol, XLogP of -2.03, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[[1-[[3-[hydroxy-[5-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-4-(methylamino)-5-oxopentyl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-hydroxybenzoate is sourced from PubChem (CID 10282654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).