(2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide

C18H35N3O3 — CID 148549445

IUPAC(2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide
SMILESCCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C18H35N3O3/c1-6-7-8-15(21-18(24)14(20)10-12(4)5)17(23)16(22)13(19)9-11(2)3/h11-15H,6-10,19-20H2,1-5H3,(H,21,24)/t13-,14-,15-/m0/s1
InChIKeySIIZRXLYARBPPD-KKUMJFAQSA-N
MW341.50 g/mol
LogP1.55
Rot. Bonds12

About (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide

(2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide (PubChem CID 148549445) has the molecular formula C18H35N3O3 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide
PubChem CID148549445
Molecular FormulaC18H35N3O3
Molecular Weight341.50 g/mol
Exact Mass341.27
IUPAC Name(2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide
SMILESCCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C18H35N3O3/c1-6-7-8-15(21-18(24)14(20)10-12(4)5)17(23)16(22)13(19)9-11(2)3/h11-15H,6-10,19-20H2,1-5H3,(H,21,24)/t13-,14-,15-/m0/s1
InChIKeySIIZRXLYARBPPD-KKUMJFAQSA-N
XLogP1.55
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]carbamate
CID 57126060
methyl (2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]decanoate
CID 11738548
(2S)-2-amino-N-heptan-2-yl-4-methylpentanamide
CID 61154397
(2S)-2-amino-4-methyl-N-octan-2-ylpentanamide
CID 61179526
(2S)-2-amino-N-(1,1-dimethoxyhexan-2-yl)-4-methylpentanamide
CID 15228367
(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
CID 57076326
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid
CID 174221297
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-hydroxybutanoic acid
CID 104903232
2-(2-aminopentanoylamino)-4-methylpentanoic acid
CID 5095064
2-amino-N-[1-(ethylamino)-1-oxobutan-2-yl]-4-methylpentanamide
CID 85264464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide (CID 148549445) is (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide is CCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)C(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide?
The InChIKey is SIIZRXLYARBPPD-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H35N3O3/c1-6-7-8-15(21-18(24)14(20)10-12(4)5)17(23)16(22)13(19)9-11(2)3/h11-15H,6-10,19-20H2,1-5H3,(H,21,24)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide?
(2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide has a molecular weight of 341.50 g/mol, XLogP of 1.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide is sourced from PubChem (CID 148549445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).