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

C21H33N7O4 — CID 58566242

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H33N7O4/c1-13(18(30)25-12-16-8-5-4-6-9-16)27-20(32)17(10-7-11-24-21(22)23)28-19(31)14(2)26-15(3)29/h4-6,8-9,13-14,17H,7,10-12H2,1-3H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31)(H4,22,23,24)/t13-,14-,17-/m0/s1
InChIKeyQYYWJRWSXOCCJC-ZQIUZPCESA-N
MW447.54 g/mol
LogP-1.13
Rot. Bonds12

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

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 58566242) has the molecular formula C21H33N7O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID58566242
Molecular FormulaC21H33N7O4
Molecular Weight447.54 g/mol
Exact Mass447.26
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H33N7O4/c1-13(18(30)25-12-16-8-5-4-6-9-16)27-20(32)17(10-7-11-24-21(22)23)28-19(31)14(2)26-15(3)29/h4-6,8-9,13-14,17H,7,10-12H2,1-3H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31)(H4,22,23,24)/t13-,14-,17-/m0/s1
InChIKeyQYYWJRWSXOCCJC-ZQIUZPCESA-N
XLogP-1.13
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 58566242) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is QYYWJRWSXOCCJC-ZQIUZPCESA-N. The full InChI is InChI=1S/C21H33N7O4/c1-13(18(30)25-12-16-8-5-4-6-9-16)27-20(32)17(10-7-11-24-21(22)23)28-19(31)14(2)26-15(3)29/h4-6,8-9,13-14,17H,7,10-12H2,1-3H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31)(H4,22,23,24)/t13-,14-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 447.54 g/mol, XLogP of -1.13, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 58566242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).