2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide

C19H30N6O4 — CID 58991301

IUPAC2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide
SMILESCC(=O)NC(CCC(N)=O)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CCN)cc1
InChIInChI=1S/C19H30N6O4/c1-12(26)25-16(6-7-17(22)27)19(29)24-11-14-4-2-13(3-5-14)10-23-18(28)15(21)8-9-20/h2-5,15-16H,6-11,20-21H2,1H3,(H2,22,27)(H,23,28)(H,24,29)(H,25,26)/t15-,16?/m0/s1
InChIKeyIILFMTAGNJLBEP-VYRBHSGPSA-N
MW406.49 g/mol
LogP-1.63
Rot. Bonds12

About 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide

2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide (PubChem CID 58991301) has the molecular formula C19H30N6O4 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide.

Molecular Properties

Compound Name2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide
PubChem CID58991301
Molecular FormulaC19H30N6O4
Molecular Weight406.49 g/mol
Exact Mass406.23
IUPAC Name2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide
SMILESCC(=O)NC(CCC(N)=O)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CCN)cc1
InChIInChI=1S/C19H30N6O4/c1-12(26)25-16(6-7-17(22)27)19(29)24-11-14-4-2-13(3-5-14)10-23-18(28)15(21)8-9-20/h2-5,15-16H,6-11,20-21H2,1H3,(H2,22,27)(H,23,28)(H,24,29)(H,25,26)/t15-,16?/m0/s1
InChIKeyIILFMTAGNJLBEP-VYRBHSGPSA-N
XLogP-1.63
TPSA182.43 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 45486412
5-[[(3S)-4-[[4-[[(2-acetamido-5-amino-5-oxopentanoyl)amino]methyl]phenyl]methylamino]-3-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-4-oxobutyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 58991290
(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
CID 167000058
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
2-acetamido-N-benzyl-4-phenylmethoxybutanamide
CID 123170982
2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 175702731
(2R)-2-acetamido-N-(4-butylphenyl)pentanediamide
CID 95156797
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfonylamino]pentanediamide
CID 2539497
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
CID 166628472
(2R)-2-acetamido-N-(4-tert-butylphenyl)pentanediamide
CID 95383089
2-acetamido-5-amino-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 23191188
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide?
The IUPAC name of 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide (CID 58991301) is 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide.
What is the SMILES notation for 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide?
The canonical SMILES for 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide is CC(=O)NC(CCC(N)=O)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CCN)cc1.
What is the InChIKey of 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide?
The InChIKey is IILFMTAGNJLBEP-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H30N6O4/c1-12(26)25-16(6-7-17(22)27)19(29)24-11-14-4-2-13(3-5-14)10-23-18(28)15(21)8-9-20/h2-5,15-16H,6-11,20-21H2,1H3,(H2,22,27)(H,23,28)(H,24,29)(H,25,26)/t15-,16?/m0/s1.
What are the key properties of 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide?
2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide has a molecular weight of 406.49 g/mol, XLogP of -1.63, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 58991301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).