(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide

C20H32N6O3 — CID 167095807

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)Cc1ccccc1
InChIInChI=1S/C20H32N6O3/c1-13(12-16-8-5-4-6-9-16)24-19(29)17(10-7-11-23-20(21)22)26-18(28)14(2)25-15(3)27/h4-6,8-9,13-14,17H,7,10-12H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)(H4,21,22,23)/t13-,14-,17-/m0/s1
InChIKeyYJBYKTIERHQNTJ-ZQIUZPCESA-N
MW404.52 g/mol
LogP-0.20
Rot. Bonds11

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide (PubChem CID 167095807) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide
PubChem CID167095807
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)Cc1ccccc1
InChIInChI=1S/C20H32N6O3/c1-13(12-16-8-5-4-6-9-16)24-19(29)17(10-7-11-23-20(21)22)26-18(28)14(2)25-15(3)27/h4-6,8-9,13-14,17H,7,10-12H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)(H4,21,22,23)/t13-,14-,17-/m0/s1
InChIKeyYJBYKTIERHQNTJ-ZQIUZPCESA-N
XLogP-0.20
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
CID 71520529
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide
CID 148772507
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18232615
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 10461566
2-[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18237739
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18240779
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanamide
CID 171351305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide (CID 167095807) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide?
The InChIKey is YJBYKTIERHQNTJ-ZQIUZPCESA-N. The full InChI is InChI=1S/C20H32N6O3/c1-13(12-16-8-5-4-6-9-16)24-19(29)17(10-7-11-23-20(21)22)26-18(28)14(2)25-15(3)27/h4-6,8-9,13-14,17H,7,10-12H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)(H4,21,22,23)/t13-,14-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide has a molecular weight of 404.52 g/mol, XLogP of -0.20, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 167095807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).