[(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate

C22H41N7O12S — CID 170035451

About [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate

[(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate (PubChem CID 170035451) has the molecular formula C22H41N7O12S and a molecular weight of 627.67 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate
• PubChem CID: 170035451
• Molecular Formula: C22H41N7O12S
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.25
• IUPAC Name: [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate
• SMILES: CNC(=O)OC[C@H](CS(=O)C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCC(=O)NCC(N)=O)OC(=O)NC
• InChI: InChI=1S/C22H41N7O12S/c1-25-21(35)40-11-14(41-22(36)26-2)12-42(37)13-15(23)19(33)29-16(10-30)20(34)27-4-6-39-8-7-38-5-3-18(32)28-9-17(24)31/h14-16,30H,3-13,23H2,1-2H3,(H2,24,31)(H,25,35)(H,26,36)(H,27,34)(H,28,32)(H,29,33)/t14-,15+,16+,42?/m1/s1
• InChIKey: WGVJYSAOGRWOHO-PHMNYVEDSA-N
• XLogP: -5.24
• TPSA: 288.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate?

The IUPAC name of [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate (CID 170035451) is [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate.

What is the SMILES notation for [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate?

The canonical SMILES for [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate is CNC(=O)OC[C@H](CS(=O)C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCC(=O)NCC(N)=O)OC(=O)NC.

What is the InChIKey of [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate?

The InChIKey is WGVJYSAOGRWOHO-PHMNYVEDSA-N. The full InChI is InChI=1S/C22H41N7O12S/c1-25-21(35)40-11-14(41-22(36)26-2)12-42(37)13-15(23)19(33)29-16(10-30)20(34)27-4-6-39-8-7-38-5-3-18(32)28-9-17(24)31/h14-16,30H,3-13,23H2,1-2H3,(H2,24,31)(H,25,35)(H,26,36)(H,27,34)(H,28,32)(H,29,33)/t14-,15+,16+,42?/m1/s1.

What are the key properties of [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate?

[(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate has a molecular weight of 627.67 g/mol, XLogP of -5.24, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfinyl-2-(methylcarbamoyloxy)propyl] N-methylcarbamate is sourced from PubChem (CID 170035451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).