(4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate

C57H57N3O10S — CID 15060552

IUPAC(4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate
SMILESC#CC[C@@H](NC(=O)[C@H](CSC(c1ccccc1)c1ccccc1)NC(=O)CCC[C@H](NC(=O)OCc1ccc(OC)cc1)C(=O)OCc1ccc(OC)cc1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H57N3O10S/c1-4-18-48(56(64)70-52(42-19-9-5-10-20-42)43-21-11-6-12-22-43)59-54(62)50(39-71-53(44-23-13-7-14-24-44)45-25-15-8-16-26-45)58-51(61)28-17-27-49(55(63)68-37-40-29-33-46(66-2)34-30-40)60-57(65)69-38-41-31-35-47(67-3)36-32-41/h1,5-16,19-26,29-36,48-50,52-53H,17-18,27-28,37-39H2,2-3H3,(H,58,61)(H,59,62)(H,60,65)/t48-,49+,50+/m1/s1
InChIKeyRYFBOXZWGAAXPE-WVTJSFLFSA-N
MW976.16 g/mol
LogP9.06
Rot. Bonds25

About (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate

(4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate (PubChem CID 15060552) has the molecular formula C57H57N3O10S and a molecular weight of 976.16 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate
PubChem CID15060552
Molecular FormulaC57H57N3O10S
Molecular Weight976.16 g/mol
Exact Mass975.38
IUPAC Name(4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate
SMILESC#CC[C@@H](NC(=O)[C@H](CSC(c1ccccc1)c1ccccc1)NC(=O)CCC[C@H](NC(=O)OCc1ccc(OC)cc1)C(=O)OCc1ccc(OC)cc1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C57H57N3O10S/c1-4-18-48(56(64)70-52(42-19-9-5-10-20-42)43-21-11-6-12-22-43)59-54(62)50(39-71-53(44-23-13-7-14-24-44)45-25-15-8-16-26-45)58-51(61)28-17-27-49(55(63)68-37-40-29-33-46(66-2)34-30-40)60-57(65)69-38-41-31-35-47(67-3)36-32-41/h1,5-16,19-26,29-36,48-50,52-53H,17-18,27-28,37-39H2,2-3H3,(H,58,61)(H,59,62)(H,60,65)/t48-,49+,50+/m1/s1
InChIKeyRYFBOXZWGAAXPE-WVTJSFLFSA-N
XLogP9.06
TPSA167.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.16
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate with MolForge

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Related Compounds

(2R)-2-[[(5R)-6-[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10746994
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
benzhydryl 2-[[(2R)-3-benzhydrylsulfanyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99654088
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
(2S)-4-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoyl]amino]pentanoic acid
CID 71545293
4-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-ynoylamino]pentanoic acid
CID 78106116
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate (CID 15060552) is (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate is C#CC[C@@H](NC(=O)[C@H](CSC(c1ccccc1)c1ccccc1)NC(=O)CCC[C@H](NC(=O)OCc1ccc(OC)cc1)C(=O)OCc1ccc(OC)cc1)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate?
The InChIKey is RYFBOXZWGAAXPE-WVTJSFLFSA-N. The full InChI is InChI=1S/C57H57N3O10S/c1-4-18-48(56(64)70-52(42-19-9-5-10-20-42)43-21-11-6-12-22-43)59-54(62)50(39-71-53(44-23-13-7-14-24-44)45-25-15-8-16-26-45)58-51(61)28-17-27-49(55(63)68-37-40-29-33-46(66-2)34-30-40)60-57(65)69-38-41-31-35-47(67-3)36-32-41/h1,5-16,19-26,29-36,48-50,52-53H,17-18,27-28,37-39H2,2-3H3,(H,58,61)(H,59,62)(H,60,65)/t48-,49+,50+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate?
(4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate has a molecular weight of 976.16 g/mol, XLogP of 9.06, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-6-[[(2R)-1-[[(2R)-1-benzhydryloxy-1-oxopent-4-yn-2-yl]amino]-3-benzhydrylsulfanyl-1-oxopropan-2-yl]amino]-2-[(4-methoxyphenyl)methoxycarbonylamino]-6-oxohexanoate is sourced from PubChem (CID 15060552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).