ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate

C45H52N4O10 — CID 11434312

IUPACethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N(CCCCNC(=O)OCc1ccccc1)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C45H52N4O10/c1-2-55-43(52)40-39(59-40)41(50)48-38(29-33-21-23-37(24-22-33)56-30-34-15-6-3-7-16-34)42(51)49(28-14-26-47-45(54)58-32-36-19-10-5-11-20-36)27-13-12-25-46-44(53)57-31-35-17-8-4-9-18-35/h3-11,15-24,38-40H,2,12-14,25-32H2,1H3,(H,46,53)(H,47,54)(H,48,50)/t38-,39-,40-/m0/s1
InChIKeyWIVNJBGJFIBQRK-MXVPUGLGSA-N
MW808.93 g/mol
LogP5.48
Rot. Bonds23

About ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 11434312) has the molecular formula C45H52N4O10 and a molecular weight of 808.93 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID11434312
Molecular FormulaC45H52N4O10
Molecular Weight808.93 g/mol
Exact Mass808.37
IUPAC Nameethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N(CCCCNC(=O)OCc1ccccc1)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C45H52N4O10/c1-2-55-43(52)40-39(59-40)41(50)48-38(29-33-21-23-37(24-22-33)56-30-34-15-6-3-7-16-34)42(51)49(28-14-26-47-45(54)58-32-36-19-10-5-11-20-36)27-13-12-25-46-44(53)57-31-35-17-8-4-9-18-35/h3-11,15-24,38-40H,2,12-14,25-32H2,1H3,(H,46,53)(H,47,54)(H,48,50)/t38-,39-,40-/m0/s1
InChIKeyWIVNJBGJFIBQRK-MXVPUGLGSA-N
XLogP5.48
TPSA174.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.93
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 101229591
ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate
CID 54155687
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
(2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10622134
ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 172523390
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
(2R)-2-amino-N,N-dipentyl-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 67871370
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10525387
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 22878435

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 11434312) is ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N(CCCCNC(=O)OCc1ccccc1)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is WIVNJBGJFIBQRK-MXVPUGLGSA-N. The full InChI is InChI=1S/C45H52N4O10/c1-2-55-43(52)40-39(59-40)41(50)48-38(29-33-21-23-37(24-22-33)56-30-34-15-6-3-7-16-34)42(51)49(28-14-26-47-45(54)58-32-36-19-10-5-11-20-36)27-13-12-25-46-44(53)57-31-35-17-8-4-9-18-35/h3-11,15-24,38-40H,2,12-14,25-32H2,1H3,(H,46,53)(H,47,54)(H,48,50)/t38-,39-,40-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 808.93 g/mol, XLogP of 5.48, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 11434312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).