methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

C30H38N4O7S — CID 155558126

IUPACmethyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O7S/c1-40-29(38)24(18-21-10-5-3-6-11-21)32-28(37)25-14-9-16-34(25)26(35)19-31-27(36)23(15-17-42-2)33-30(39)41-20-22-12-7-4-8-13-22/h3-8,10-13,23-25H,9,14-20H2,1-2H3,(H,31,36)(H,32,37)(H,33,39)/t23-,24-,25-/m0/s1
InChIKeyRHMRGXIFCHMUBP-SDHOMARFSA-N
MW598.72 g/mol
LogP2.04
Rot. Bonds14

About methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 155558126) has the molecular formula C30H38N4O7S and a molecular weight of 598.72 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID155558126
Molecular FormulaC30H38N4O7S
Molecular Weight598.72 g/mol
Exact Mass598.25
IUPAC Namemethyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O7S/c1-40-29(38)24(18-21-10-5-3-6-11-21)32-28(37)25-14-9-16-34(25)26(35)19-31-27(36)23(15-17-42-2)33-30(39)41-20-22-12-7-4-8-13-22/h3-8,10-13,23-25H,9,14-20H2,1-2H3,(H,31,36)(H,32,37)(H,33,39)/t23-,24-,25-/m0/s1
InChIKeyRHMRGXIFCHMUBP-SDHOMARFSA-N
XLogP2.04
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.72
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

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CID 107751
Ecadotril
CID 60561
Flovagatran
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Dexecadotril
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Z-Phe-Leu-OH
CID 7272330
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478229
Nalpha-[(Benzyloxy)carbonyl]-N-{(2s)-1-Oxo-3-[(3s)-2-Oxopyrrolidin-3-Yl]propan-2-Yl}-L-Phenylalaninamide
CID 44578234
Cbz-Val-Phe-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 155489962
Cbz-Val-Cha-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 155489963
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 155558126) is methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is RHMRGXIFCHMUBP-SDHOMARFSA-N. The full InChI is InChI=1S/C30H38N4O7S/c1-40-29(38)24(18-21-10-5-3-6-11-21)32-28(37)25-14-9-16-34(25)26(35)19-31-27(36)23(15-17-42-2)33-30(39)41-20-22-12-7-4-8-13-22/h3-8,10-13,23-25H,9,14-20H2,1-2H3,(H,31,36)(H,32,37)(H,33,39)/t23-,24-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 598.72 g/mol, XLogP of 2.04, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-[2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 155558126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).