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

C46H44N8O8 — CID 134281113

IUPAC[2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3n(Cc3ccccn3)c2c1)c1ccccc1
InChIInChI=1S/C46H44N8O8/c55-41(35-16-9-23-52(35)43(57)39(50-45(59)60)28-11-3-1-4-12-28)48-30-18-20-33-34-21-19-31(26-38(34)54(37(33)25-30)27-32-15-7-8-22-47-32)49-42(56)36-17-10-24-53(36)44(58)40(51-46(61)62)29-13-5-2-6-14-29/h1-8,11-15,18-22,25-26,35-36,39-40,50-51H,9-10,16-17,23-24,27H2,(H,48,55)(H,49,56)(H,59,60)(H,61,62)/t35-,36-,39?,40?/m0/s1
InChIKeyTXSZMQRRFFDSGE-XLVUVUJJSA-N
MW836.91 g/mol
LogP6.11
Rot. Bonds12

About [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 134281113) has the molecular formula C46H44N8O8 and a molecular weight of 836.91 g/mol. Its IUPAC name is [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID134281113
Molecular FormulaC46H44N8O8
Molecular Weight836.91 g/mol
Exact Mass836.33
IUPAC Name[2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3n(Cc3ccccn3)c2c1)c1ccccc1
InChIInChI=1S/C46H44N8O8/c55-41(35-16-9-23-52(35)43(57)39(50-45(59)60)28-11-3-1-4-12-28)48-30-18-20-33-34-21-19-31(26-38(34)54(37(33)25-30)27-32-15-7-8-22-47-32)49-42(56)36-17-10-24-53(36)44(58)40(51-46(61)62)29-13-5-2-6-14-29/h1-8,11-15,18-22,25-26,35-36,39-40,50-51H,9-10,16-17,23-24,27H2,(H,48,55)(H,49,56)(H,59,60)(H,61,62)/t35-,36-,39?,40?/m0/s1
InChIKeyTXSZMQRRFFDSGE-XLVUVUJJSA-N
XLogP6.11
TPSA215.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.91
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 134281113) is [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is O=C(O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3n(Cc3ccccn3)c2c1)c1ccccc1.
What is the InChIKey of [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is TXSZMQRRFFDSGE-XLVUVUJJSA-N. The full InChI is InChI=1S/C46H44N8O8/c55-41(35-16-9-23-52(35)43(57)39(50-45(59)60)28-11-3-1-4-12-28)48-30-18-20-33-34-21-19-31(26-38(34)54(37(33)25-30)27-32-15-7-8-22-47-32)49-42(56)36-17-10-24-53(36)44(58)40(51-46(61)62)29-13-5-2-6-14-29/h1-8,11-15,18-22,25-26,35-36,39-40,50-51H,9-10,16-17,23-24,27H2,(H,48,55)(H,49,56)(H,59,60)(H,61,62)/t35-,36-,39?,40?/m0/s1.
What are the key properties of [2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 836.91 g/mol, XLogP of 6.11, 12 rotatable bonds, 6 hydrogen bond donors, and 8 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-(pyridin-2-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 134281113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).