(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide

C19H37N7O4 — CID 54765992

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide
SMILESCCC(CC)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C19H37N7O4/c1-6-14(7-2)25-16(28)12(4)24-18(30)15(9-8-10-22-19(20)21)26-17(29)11(3)23-13(5)27/h11-12,14-15H,6-10H2,1-5H3,(H,23,27)(H,24,30)(H,25,28)(H,26,29)(H4,20,21,22)/t11-,12-,15-/m0/s1
InChIKeyRMDBISVNAIDQMJ-HUBLWGQQSA-N
MW427.55 g/mol
LogP-1.14
Rot. Bonds13

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide (PubChem CID 54765992) has the molecular formula C19H37N7O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide
PubChem CID54765992
Molecular FormulaC19H37N7O4
Molecular Weight427.55 g/mol
Exact Mass427.29
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide
SMILESCCC(CC)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C19H37N7O4/c1-6-14(7-2)25-16(28)12(4)24-18(30)15(9-8-10-22-19(20)21)26-17(29)11(3)23-13(5)27/h11-12,14-15H,6-10H2,1-5H3,(H,23,27)(H,24,30)(H,25,28)(H,26,29)(H4,20,21,22)/t11-,12-,15-/m0/s1
InChIKeyRMDBISVNAIDQMJ-HUBLWGQQSA-N
XLogP-1.14
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 5-1.14
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-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide (CID 54765992) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide is CCC(CC)NC(=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-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide?
The InChIKey is RMDBISVNAIDQMJ-HUBLWGQQSA-N. The full InChI is InChI=1S/C19H37N7O4/c1-6-14(7-2)25-16(28)12(4)24-18(30)15(9-8-10-22-19(20)21)26-17(29)11(3)23-13(5)27/h11-12,14-15H,6-10H2,1-5H3,(H,23,27)(H,24,30)(H,25,28)(H,26,29)(H4,20,21,22)/t11-,12-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide has a molecular weight of 427.55 g/mol, XLogP of -1.14, 13 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-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide is sourced from PubChem (CID 54765992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).