(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide

C18H36N6O4 — CID 170206345

About (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide

(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide (PubChem CID 170206345) has the molecular formula C18H36N6O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
• PubChem CID: 170206345
• Molecular Formula: C18H36N6O4
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.28
• IUPAC Name: (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
• SMILES: CN[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(C)C)C(C)C
• InChI: InChI=1S/C18H36N6O4/c1-10(2)14(24-16(26)13(9-19)21-5)17(27)23-12(15(25)11(3)4)7-6-8-22-18(20)28/h10-14,21H,6-9,19H2,1-5H3,(H,23,27)(H,24,26)(H3,20,22,28)/t12-,13-,14-/m0/s1
• InChIKey: RBRCEEHNFYBNBL-IHRRRGAJSA-N
• XLogP: -1.17
• TPSA: 168.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	-1.17
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 (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide (CID 170206345) is (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide is CN[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?

The InChIKey is RBRCEEHNFYBNBL-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H36N6O4/c1-10(2)14(24-16(26)13(9-19)21-5)17(27)23-12(15(25)11(3)4)7-6-8-22-18(20)28/h10-14,21H,6-9,19H2,1-5H3,(H,23,27)(H,24,26)(H3,20,22,28)/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?

(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide has a molecular weight of 400.52 g/mol, XLogP of -1.17, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide is sourced from PubChem (CID 170206345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).