ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate

C37H47N5O7 — CID 56637634

IUPACethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate
SMILESCCOC(=O)C(O)(CCC(C)CC)NC(=O)[C@@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H47N5O7/c1-5-25(3)19-20-37(47,35(45)48-6-2)40-33(43)31(39-36(46)49-23-27-13-8-7-9-14-27)21-29-22-41(34(44)26(4)38)24-42(29)32-18-12-16-28-15-10-11-17-30(28)32/h7-18,22,25-26,31,47H,5-6,19-21,23-24,38H2,1-4H3,(H,39,46)(H,40,43)/t25?,26-,31+,37?/m0/s1
InChIKeyQGRCUCHMJKELON-SDVGFMTASA-N
MW673.81 g/mol
LogP4.51
Rot. Bonds15

About ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate

ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate (PubChem CID 56637634) has the molecular formula C37H47N5O7 and a molecular weight of 673.81 g/mol. Its IUPAC name is ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate
PubChem CID56637634
Molecular FormulaC37H47N5O7
Molecular Weight673.81 g/mol
Exact Mass673.35
IUPAC Nameethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate
SMILESCCOC(=O)C(O)(CCC(C)CC)NC(=O)[C@@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H47N5O7/c1-5-25(3)19-20-37(47,35(45)48-6-2)40-33(43)31(39-36(46)49-23-27-13-8-7-9-14-27)21-29-22-41(34(44)26(4)38)24-42(29)32-18-12-16-28-15-10-11-17-30(28)32/h7-18,22,25-26,31,47H,5-6,19-21,23-24,38H2,1-4H3,(H,39,46)(H,40,43)/t25?,26-,31+,37?/m0/s1
InChIKeyQGRCUCHMJKELON-SDVGFMTASA-N
XLogP4.51
TPSA163.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.81
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate?
The IUPAC name of ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate (CID 56637634) is ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate.
What is the SMILES notation for ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate?
The canonical SMILES for ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate is CCOC(=O)C(O)(CCC(C)CC)NC(=O)[C@@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate?
The InChIKey is QGRCUCHMJKELON-SDVGFMTASA-N. The full InChI is InChI=1S/C37H47N5O7/c1-5-25(3)19-20-37(47,35(45)48-6-2)40-33(43)31(39-36(46)49-23-27-13-8-7-9-14-27)21-29-22-41(34(44)26(4)38)24-42(29)32-18-12-16-28-15-10-11-17-30(28)32/h7-18,22,25-26,31,47H,5-6,19-21,23-24,38H2,1-4H3,(H,39,46)(H,40,43)/t25?,26-,31+,37?/m0/s1.
What are the key properties of ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate?
ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate has a molecular weight of 673.81 g/mol, XLogP of 4.51, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate is sourced from PubChem (CID 56637634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).