[2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C45H49N7O10 — CID 134281071

About [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 134281071) has the molecular formula C45H49N7O10 and a molecular weight of 847.93 g/mol. Its IUPAC name is [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 134281071
• Molecular Formula: C45H49N7O10
• Molecular Weight: 847.93 g/mol
• Exact Mass: 847.35
• IUPAC Name: [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: COCCOCCn1c2cc(NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)O)c3ccccc3)ccc2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)O)c3ccccc3)cc21
• InChI: InChI=1S/C45H49N7O10/c1-61-24-25-62-23-22-50-36-26-30(46-40(53)34-14-8-20-51(34)42(55)38(48-44(57)58)28-10-4-2-5-11-28)16-18-32(36)33-19-17-31(27-37(33)50)47-41(54)35-15-9-21-52(35)43(56)39(49-45(59)60)29-12-6-3-7-13-29/h2-7,10-13,16-19,26-27,34-35,38-39,48-49H,8-9,14-15,20-25H2,1H3,(H,46,53)(H,47,54)(H,57,58)(H,59,60)/t34-,35-,38?,39?/m0/s1
• InChIKey: KGTVDAWOTVCYSQ-YJWDDYIDSA-N
• XLogP: 5.33
• TPSA: 220.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.93
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 134281071) is [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is COCCOCCn1c2cc(NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)O)c3ccccc3)ccc2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)O)c3ccccc3)cc21.

What is the InChIKey of [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is KGTVDAWOTVCYSQ-YJWDDYIDSA-N. The full InChI is InChI=1S/C45H49N7O10/c1-61-24-25-62-23-22-50-36-26-30(46-40(53)34-14-8-20-51(34)42(55)38(48-44(57)58)28-10-4-2-5-11-28)16-18-32(36)33-19-17-31(27-37(33)50)47-41(54)35-15-9-21-52(35)43(56)39(49-45(59)60)29-12-6-3-7-13-29/h2-7,10-13,16-19,26-27,34-35,38-39,48-49H,8-9,14-15,20-25H2,1H3,(H,46,53)(H,47,54)(H,57,58)(H,59,60)/t34-,35-,38?,39?/m0/s1.

What are the key properties of [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

[2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 847.93 g/mol, XLogP of 5.33, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 134281071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).