(2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide

C17H31N5O5 — CID 164513488

IUPAC(2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C=O)CC(N)=O
InChIInChI=1S/C17H31N5O5/c1-10(2)15(19)17(27)22-13(6-4-5-7-20-11(3)24)16(26)21-12(9-23)8-14(18)25/h9-10,12-13,15H,4-8,19H2,1-3H3,(H2,18,25)(H,20,24)(H,21,26)(H,22,27)/t12-,13-,15-/m0/s1
InChIKeyCCVWFNHLVUVREW-YDHLFZDLSA-N
MW385.47 g/mol
LogP-1.68
Rot. Bonds13

About (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide

(2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide (PubChem CID 164513488) has the molecular formula C17H31N5O5 and a molecular weight of 385.47 g/mol. Its IUPAC name is (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide
PubChem CID164513488
Molecular FormulaC17H31N5O5
Molecular Weight385.47 g/mol
Exact Mass385.23
IUPAC Name(2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C=O)CC(N)=O
InChIInChI=1S/C17H31N5O5/c1-10(2)15(19)17(27)22-13(6-4-5-7-20-11(3)24)16(26)21-12(9-23)8-14(18)25/h9-10,12-13,15H,4-8,19H2,1-3H3,(H2,18,25)(H,20,24)(H,21,26)(H,22,27)/t12-,13-,15-/m0/s1
InChIKeyCCVWFNHLVUVREW-YDHLFZDLSA-N
XLogP-1.68
TPSA173.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide with MolForge

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Related Compounds

propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 138524467
[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate
CID 170745517
(2S)-2-amino-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]-3-methylbutanamide
CID 56637055
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
4-amino-2-[[5-amino-2-[(2-amino-3-methylbutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18232330
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide
CID 88560035
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
CID 175784350
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid
CID 52921588
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 173209218
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide (CID 164513488) is (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide is CC(=O)NCCCC[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C=O)CC(N)=O.
What is the InChIKey of (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide?
The InChIKey is CCVWFNHLVUVREW-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H31N5O5/c1-10(2)15(19)17(27)22-13(6-4-5-7-20-11(3)24)16(26)21-12(9-23)8-14(18)25/h9-10,12-13,15H,4-8,19H2,1-3H3,(H2,18,25)(H,20,24)(H,21,26)(H,22,27)/t12-,13-,15-/m0/s1.
What are the key properties of (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide?
(2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide has a molecular weight of 385.47 g/mol, XLogP of -1.68, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide is sourced from PubChem (CID 164513488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).