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

C15H29N7O4 — CID 46889986

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C15H29N7O4/c1-8(12(24)18-4)21-14(26)11(6-5-7-19-15(16)17)22-13(25)9(2)20-10(3)23/h8-9,11H,5-7H2,1-4H3,(H,18,24)(H,20,23)(H,21,26)(H,22,25)(H4,16,17,19)/t8-,9-,11-/m0/s1
InChIKeyPYWIZEZTCCLSTR-QXEWZRGKSA-N
MW371.44 g/mol
LogP-2.70
Rot. Bonds10

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

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide (PubChem CID 46889986) has the molecular formula C15H29N7O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide
PubChem CID46889986
Molecular FormulaC15H29N7O4
Molecular Weight371.44 g/mol
Exact Mass371.23
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C15H29N7O4/c1-8(12(24)18-4)21-14(26)11(6-5-7-19-15(16)17)22-13(25)9(2)20-10(3)23/h8-9,11H,5-7H2,1-4H3,(H,18,24)(H,20,23)(H,21,26)(H,22,25)(H4,16,17,19)/t8-,9-,11-/m0/s1
InChIKeyPYWIZEZTCCLSTR-QXEWZRGKSA-N
XLogP-2.70
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 5-2.70
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]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide (CID 46889986) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide is CNC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide?
The InChIKey is PYWIZEZTCCLSTR-QXEWZRGKSA-N. The full InChI is InChI=1S/C15H29N7O4/c1-8(12(24)18-4)21-14(26)11(6-5-7-19-15(16)17)22-13(25)9(2)20-10(3)23/h8-9,11H,5-7H2,1-4H3,(H,18,24)(H,20,23)(H,21,26)(H,22,25)(H4,16,17,19)/t8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide has a molecular weight of 371.44 g/mol, XLogP of -2.70, 10 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]-5-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 46889986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).