(2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide

C20H37N7O8 — CID 140929962

About (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide

(2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide (PubChem CID 140929962) has the molecular formula C20H37N7O8 and a molecular weight of 503.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide
• PubChem CID: 140929962
• Molecular Formula: C20H37N7O8
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.27
• IUPAC Name: (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide
• SMILES: CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)C(N)=O)C(=O)NCCCCCCCC(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C20H37N7O8/c1-11(29)16(27-20(35)26-12(17(22)32)9-14(21)30)19(34)24-8-6-4-2-3-5-7-15(31)25-13(10-28)18(23)33/h11-13,16,28-29H,2-10H2,1H3,(H2,21,30)(H2,22,32)(H2,23,33)(H,24,34)(H,25,31)(H2,26,27,35)/t11?,12-,13-,16-/m0/s1
• InChIKey: AOZGUCCXPKZYIS-APLJNEGISA-N
• XLogP: -3.82
• TPSA: 269.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide (CID 140929962) is (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide is CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)C(N)=O)C(=O)NCCCCCCCC(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide?

The InChIKey is AOZGUCCXPKZYIS-APLJNEGISA-N. The full InChI is InChI=1S/C20H37N7O8/c1-11(29)16(27-20(35)26-12(17(22)32)9-14(21)30)19(34)24-8-6-4-2-3-5-7-15(31)25-13(10-28)18(23)33/h11-13,16,28-29H,2-10H2,1H3,(H2,21,30)(H2,22,32)(H2,23,33)(H,24,34)(H,25,31)(H2,26,27,35)/t11?,12-,13-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide?

(2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide has a molecular weight of 503.56 g/mol, XLogP of -3.82, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[[8-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-8-oxooctyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoylamino]butanediamide is sourced from PubChem (CID 140929962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).