ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate

C29H36N4O7 — CID 73348472

IUPACethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H]1C(C)CCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C29H36N4O7/c1-3-39-25(35)18-30-27(36)26-20(2)14-15-33(26)28(37)23(16-21-10-6-4-7-11-21)32-24(34)17-31-29(38)40-19-22-12-8-5-9-13-22/h4-13,20,23,26H,3,14-19H2,1-2H3,(H,30,36)(H,31,38)(H,32,34)/t20?,23-,26-/m0/s1
InChIKeyLBLGBCIUGNDDSO-KINFRSPJSA-N
MW552.63 g/mol
LogP1.56
Rot. Bonds12

About ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate

ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate (PubChem CID 73348472) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate
PubChem CID73348472
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC Nameethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H]1C(C)CCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C29H36N4O7/c1-3-39-25(35)18-30-27(36)26-20(2)14-15-33(26)28(37)23(16-21-10-6-4-7-11-21)32-24(34)17-31-29(38)40-19-22-12-8-5-9-13-22/h4-13,20,23,26H,3,14-19H2,1-2H3,(H,30,36)(H,31,38)(H,32,34)/t20?,23-,26-/m0/s1
InChIKeyLBLGBCIUGNDDSO-KINFRSPJSA-N
XLogP1.56
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate (CID 73348472) is ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H]1C(C)CCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is LBLGBCIUGNDDSO-KINFRSPJSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-3-39-25(35)18-30-27(36)26-20(2)14-15-33(26)28(37)23(16-21-10-6-4-7-11-21)32-24(34)17-31-29(38)40-19-22-12-8-5-9-13-22/h4-13,20,23,26H,3,14-19H2,1-2H3,(H,30,36)(H,31,38)(H,32,34)/t20?,23-,26-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate?
ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 552.63 g/mol, XLogP of 1.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-methyl-1-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 73348472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).