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

C16H31N7O4 — CID 46889987

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C16H31N7O4/c1-9(20-11(3)24)13(25)22-12(7-6-8-19-16(17)18)14(26)21-10(2)15(27)23(4)5/h9-10,12H,6-8H2,1-5H3,(H,20,24)(H,21,26)(H,22,25)(H4,17,18,19)/t9-,10-,12-/m0/s1
InChIKeyXFBVAZQSPWDVFU-NHCYSSNCSA-N
MW385.47 g/mol
LogP-2.36
Rot. Bonds10

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

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide (PubChem CID 46889987) has the molecular formula C16H31N7O4 and a molecular weight of 385.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide
PubChem CID46889987
Molecular FormulaC16H31N7O4
Molecular Weight385.47 g/mol
Exact Mass385.24
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C16H31N7O4/c1-9(20-11(3)24)13(25)22-12(7-6-8-19-16(17)18)14(26)21-10(2)15(27)23(4)5/h9-10,12H,6-8H2,1-5H3,(H,20,24)(H,21,26)(H,22,25)(H4,17,18,19)/t9-,10-,12-/m0/s1
InChIKeyXFBVAZQSPWDVFU-NHCYSSNCSA-N
XLogP-2.36
TPSA172.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 5-2.36
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide (CID 46889987) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-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)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide?
The InChIKey is XFBVAZQSPWDVFU-NHCYSSNCSA-N. The full InChI is InChI=1S/C16H31N7O4/c1-9(20-11(3)24)13(25)22-12(7-6-8-19-16(17)18)14(26)21-10(2)15(27)23(4)5/h9-10,12H,6-8H2,1-5H3,(H,20,24)(H,21,26)(H,22,25)(H4,17,18,19)/t9-,10-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide has a molecular weight of 385.47 g/mol, XLogP of -2.36, 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-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 46889987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).