methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C56H72N10O9 — CID 59616847

IUPACmethyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)c(N)c3)C2c2cccc(-c3ccc(N4CCOCC4)nc3)c2)cc1N)C(C)C
InChIInChI=1S/C56H72N10O9/c1-32(2)49(62-55(71)73-5)53(69)65-22-8-12-45(65)51(67)60-43-19-14-35(29-41(43)57)39-17-18-40(48(39)37-11-7-10-34(28-37)38-16-21-47(59-31-38)64-24-26-75-27-25-64)36-15-20-44(42(58)30-36)61-52(68)46-13-9-23-66(46)54(70)50(33(3)4)63-56(72)74-6/h7,10-11,14-16,19-21,28-33,39-40,45-46,48-50H,8-9,12-13,17-18,22-27,57-58H2,1-6H3,(H,60,67)(H,61,68)(H,62,71)(H,63,72)/t39-,40-,45+,46+,49+,50+/m1/s1
InChIKeyCSOQGTFFHUTJFL-BIRGMWFZSA-N
MW1029.25 g/mol
LogP6.81
Rot. Bonds15

About methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616847) has the molecular formula C56H72N10O9 and a molecular weight of 1029.25 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59616847
Molecular FormulaC56H72N10O9
Molecular Weight1029.25 g/mol
Exact Mass1028.55
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)c(N)c3)C2c2cccc(-c3ccc(N4CCOCC4)nc3)c2)cc1N)C(C)C
InChIInChI=1S/C56H72N10O9/c1-32(2)49(62-55(71)73-5)53(69)65-22-8-12-45(65)51(67)60-43-19-14-35(29-41(43)57)39-17-18-40(48(39)37-11-7-10-34(28-37)38-16-21-47(59-31-38)64-24-26-75-27-25-64)36-15-20-44(42(58)30-36)61-52(68)46-13-9-23-66(46)54(70)50(33(3)4)63-56(72)74-6/h7,10-11,14-16,19-21,28-33,39-40,45-46,48-50H,8-9,12-13,17-18,22-27,57-58H2,1-6H3,(H,60,67)(H,61,68)(H,62,71)(H,63,72)/t39-,40-,45+,46+,49+,50+/m1/s1
InChIKeyCSOQGTFFHUTJFL-BIRGMWFZSA-N
XLogP6.81
TPSA252.88 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001029.25
LogP ≤ 56.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87501976
methyl N-[(2S)-1-[(2S)-2-[(6-bromonaphthalen-1-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66742357
methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89007191
methyl N-[1-[2-[[3-(4-chlorophenyl)anilino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 151865649
methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315885
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 90729349
methyl N-[(2S)-1-[2-[2-[4-[2-(4-cyclopropylphenyl)-3-[4-[2-[1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]cyclopentyl]phenyl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160604186
methyl N-[1-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91297095
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438
methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616735
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[6-[2-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-5-yl]quinolin-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;2-phenylacetic acid
CID 123986684

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616847) is methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)c(N)c3)C2c2cccc(-c3ccc(N4CCOCC4)nc3)c2)cc1N)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CSOQGTFFHUTJFL-BIRGMWFZSA-N. The full InChI is InChI=1S/C56H72N10O9/c1-32(2)49(62-55(71)73-5)53(69)65-22-8-12-45(65)51(67)60-43-19-14-35(29-41(43)57)39-17-18-40(48(39)37-11-7-10-34(28-37)38-16-21-47(59-31-38)64-24-26-75-27-25-64)36-15-20-44(42(58)30-36)61-52(68)46-13-9-23-66(46)54(70)50(33(3)4)63-56(72)74-6/h7,10-11,14-16,19-21,28-33,39-40,45-46,48-50H,8-9,12-13,17-18,22-27,57-58H2,1-6H3,(H,60,67)(H,61,68)(H,62,71)(H,63,72)/t39-,40-,45+,46+,49+,50+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1029.25 g/mol, XLogP of 6.81, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[[2-amino-4-[(1S,3S)-3-[3-amino-4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-2-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]cyclopentyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).