(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

C15H28N6O5 — CID 174268684

IUPAC(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(C)C
InChIInChI=1S/C15H28N6O5/c1-8(2)13(15(26)20-9(3)14(25)17-4)21-12(24)7-19-11(23)6-18-10(22)5-16/h8-9,13H,5-7,16H2,1-4H3,(H,17,25)(H,18,22)(H,19,23)(H,20,26)(H,21,24)/t9-,13-/m0/s1
InChIKeyQKTPEFZHOVFNCF-ZANVPECISA-N
MW372.43 g/mol
LogP-3.43
Rot. Bonds10

About (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide

(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 174268684) has the molecular formula C15H28N6O5 and a molecular weight of 372.43 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID174268684
Molecular FormulaC15H28N6O5
Molecular Weight372.43 g/mol
Exact Mass372.21
IUPAC Name(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(C)C
InChIInChI=1S/C15H28N6O5/c1-8(2)13(15(26)20-9(3)14(25)17-4)21-12(24)7-19-11(23)6-18-10(22)5-16/h8-9,13H,5-7,16H2,1-4H3,(H,17,25)(H,18,22)(H,19,23)(H,20,26)(H,21,24)/t9-,13-/m0/s1
InChIKeyQKTPEFZHOVFNCF-ZANVPECISA-N
XLogP-3.43
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 5-3.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18487868
2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoylamino]propanoic acid
CID 18487522
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18487683
(2S)-2-[[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 71443016
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18487702
2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 71445113
(2S)-2-[(2-aminoacetyl)amino]-3-methyl-N-propylbutanamide
CID 141214116
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 145069198
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 71418503
3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-2-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]butanamide
CID 178056475
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]butanedioic acid
CID 18492376
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 71378760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 174268684) is (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(C)C.
What is the InChIKey of (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is QKTPEFZHOVFNCF-ZANVPECISA-N. The full InChI is InChI=1S/C15H28N6O5/c1-8(2)13(15(26)20-9(3)14(25)17-4)21-12(24)7-19-11(23)6-18-10(22)5-16/h8-9,13H,5-7,16H2,1-4H3,(H,17,25)(H,18,22)(H,19,23)(H,20,26)(H,21,24)/t9-,13-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 372.43 g/mol, XLogP of -3.43, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 174268684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).