benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate

C29H43N9O9 — CID 175876391

About benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate

benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 175876391) has the molecular formula C29H43N9O9 and a molecular weight of 661.72 g/mol. Its IUPAC name is benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate
• PubChem CID: 175876391
• Molecular Formula: C29H43N9O9
• Molecular Weight: 661.72 g/mol
• Exact Mass: 661.32
• IUPAC Name: benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCOC(N)=O)C(O)C(N)=O)N(C(=O)[C@H](N)CNC(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C29H43N9O9/c1-29(2,45)22-14-34-36-38(22)18-12-21(25(41)35-20(23(39)24(31)40)10-6-7-11-46-27(32)43)37(15-18)26(42)19(30)13-33-28(44)47-16-17-8-4-3-5-9-17/h3-5,8-9,14,18-21,23,39,45H,6-7,10-13,15-16,30H2,1-2H3,(H2,31,40)(H2,32,43)(H,33,44)(H,35,41)/t18-,19+,20?,21-,23?/m0/s1
• InChIKey: RNOYCLLJUCQFAF-LRBMVFKISA-N
• XLogP: -1.50
• TPSA: 280.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.72
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	7
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 benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate?

The IUPAC name of benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate (CID 175876391) is benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate?

The canonical SMILES for benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCOC(N)=O)C(O)C(N)=O)N(C(=O)[C@H](N)CNC(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate?

The InChIKey is RNOYCLLJUCQFAF-LRBMVFKISA-N. The full InChI is InChI=1S/C29H43N9O9/c1-29(2,45)22-14-34-36-38(22)18-12-21(25(41)35-20(23(39)24(31)40)10-6-7-11-46-27(32)43)37(15-18)26(42)19(30)13-33-28(44)47-16-17-8-4-3-5-9-17/h3-5,8-9,14,18-21,23,39,45H,6-7,10-13,15-16,30H2,1-2H3,(H2,31,40)(H2,32,43)(H,33,44)(H,35,41)/t18-,19+,20?,21-,23?/m0/s1.

What are the key properties of benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate?

benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 661.72 g/mol, XLogP of -1.50, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-2-amino-3-[(2S,4S)-2-[(1-amino-7-carbamoyloxy-2-hydroxy-1-oxoheptan-3-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 175876391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).