acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C15H29N5O5 — CID 90674958

IUPACacetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)O.NCCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
InChIInChI=1S/C13H25N5O3.C2H4O2/c14-6-2-1-4-10(12(20)17-8-11(15)19)18-13(21)9-5-3-7-16-9;1-2(3)4/h9-10,16H,1-8,14H2,(H2,15,19)(H,17,20)(H,18,21);1H3,(H,3,4)/t9-,10-;/m0./s1
InChIKeyLRDXDRIGEMGIEY-IYPAPVHQSA-N
MW359.43 g/mol
LogP-1.96
Rot. Bonds9

About acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 90674958) has the molecular formula C15H29N5O5 and a molecular weight of 359.43 g/mol. Its IUPAC name is acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameacetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID90674958
Molecular FormulaC15H29N5O5
Molecular Weight359.43 g/mol
Exact Mass359.22
IUPAC Nameacetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)O.NCCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
InChIInChI=1S/C13H25N5O3.C2H4O2/c14-6-2-1-4-10(12(20)17-8-11(15)19)18-13(21)9-5-3-7-16-9;1-2(3)4/h9-10,16H,1-8,14H2,(H2,15,19)(H,17,20)(H,18,21);1H3,(H,3,4)/t9-,10-;/m0./s1
InChIKeyLRDXDRIGEMGIEY-IYPAPVHQSA-N
XLogP-1.96
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 5-1.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 90674958) is acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CC(=O)O.NCCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O.
What is the InChIKey of acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LRDXDRIGEMGIEY-IYPAPVHQSA-N. The full InChI is InChI=1S/C13H25N5O3.C2H4O2/c14-6-2-1-4-10(12(20)17-8-11(15)19)18-13(21)9-5-3-7-16-9;1-2(3)4/h9-10,16H,1-8,14H2,(H2,15,19)(H,17,20)(H,18,21);1H3,(H,3,4)/t9-,10-;/m0./s1.
What are the key properties of acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 359.43 g/mol, XLogP of -1.96, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90674958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).