1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide

C18H32N6O4 — CID 118649957

About 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide

1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide (PubChem CID 118649957) has the molecular formula C18H32N6O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 118649957
• Molecular Formula: C18H32N6O4
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.25
• IUPAC Name: 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide
• SMILES: C=C(N)NCCC[C@H](NC(=O)C1(NC(C)=O)CC1)C(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C18H32N6O4/c1-10(2)14(15(20)26)23-16(27)13(6-5-9-21-11(3)19)22-17(28)18(7-8-18)24-12(4)25/h10,13-14,21H,3,5-9,19H2,1-2,4H3,(H2,20,26)(H,22,28)(H,23,27)(H,24,25)/t13-,14-/m0/s1
• InChIKey: QEDFDMHUAWHCNC-KBPBESRZSA-N
• XLogP: -1.43
• TPSA: 168.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide (CID 118649957) is 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide is C=C(N)NCCC[C@H](NC(=O)C1(NC(C)=O)CC1)C(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide?

The InChIKey is QEDFDMHUAWHCNC-KBPBESRZSA-N. The full InChI is InChI=1S/C18H32N6O4/c1-10(2)14(15(20)26)23-16(27)13(6-5-9-21-11(3)19)22-17(28)18(7-8-18)24-12(4)25/h10,13-14,21H,3,5-9,19H2,1-2,4H3,(H2,20,26)(H,22,28)(H,23,27)(H,24,25)/t13-,14-/m0/s1.

What are the key properties of 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide?

1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 396.49 g/mol, XLogP of -1.43, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118649957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).