(2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid

C20H30N6O5 — CID 24755478

IUPAC(2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid
SMILESCNC(=O)N/C(N)=N/CCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1
InChIKeyNXHZAKRRBAPHDQ-HOTGVXAUSA-N
MW434.50 g/mol
LogP-0.33
Rot. Bonds10

About (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid (PubChem CID 24755478) has the molecular formula C20H30N6O5 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid
PubChem CID24755478
Molecular FormulaC20H30N6O5
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Name(2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid
SMILESCNC(=O)N/C(N)=N/CCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1
InChIKeyNXHZAKRRBAPHDQ-HOTGVXAUSA-N
XLogP-0.33
TPSA166.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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]-N-methyl-3-phenylpropanamide
CID 38359873
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpentanediamide
CID 59350432
(4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid
CID 25031562
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
2-[[2-(diacetylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70564251
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide
CID 148772507
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
(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-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
CID 163153476
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide
CID 167095807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid (CID 24755478) is (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid is CNC(=O)N/C(N)=N/CCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid?
The InChIKey is NXHZAKRRBAPHDQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid has a molecular weight of 434.50 g/mol, XLogP of -0.33, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 24755478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).