tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate

C54H86N6O9 — CID 161485849

IUPACtert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](CC(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C54H86N6O9/c1-16-36(6)49(59(13)52(65)47(34(2)3)57-51(64)48(35(4)5)58(11)12)44(67-14)32-46(63)60-28-20-23-42(60)50(68-15)37(7)43(61)30-40(29-38-21-18-17-19-22-38)31-45(62)55-33-39-24-26-41(27-25-39)56-53(66)69-54(8,9)10/h17-19,21-22,24-27,34-37,40,42,44,47-50H,16,20,23,28-33H2,1-15H3,(H,55,62)(H,56,66)(H,57,64)/t36-,37-,40+,42-,44+,47-,48-,49-,50+/m0/s1
InChIKeyKEVJDPGDVQCMNV-PEDLVSFMSA-N
MW963.31 g/mol
LogP7.51
Rot. Bonds26

About tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate (PubChem CID 161485849) has the molecular formula C54H86N6O9 and a molecular weight of 963.31 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate
PubChem CID161485849
Molecular FormulaC54H86N6O9
Molecular Weight963.31 g/mol
Exact Mass962.65
IUPAC Nametert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](CC(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C54H86N6O9/c1-16-36(6)49(59(13)52(65)47(34(2)3)57-51(64)48(35(4)5)58(11)12)44(67-14)32-46(63)60-28-20-23-42(60)50(68-15)37(7)43(61)30-40(29-38-21-18-17-19-22-38)31-45(62)55-33-39-24-26-41(27-25-39)56-53(66)69-54(8,9)10/h17-19,21-22,24-27,34-37,40,42,44,47-50H,16,20,23,28-33H2,1-15H3,(H,55,62)(H,56,66)(H,57,64)/t36-,37-,40+,42-,44+,47-,48-,49-,50+/m0/s1
InChIKeyKEVJDPGDVQCMNV-PEDLVSFMSA-N
XLogP7.51
TPSA175.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.31
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamate
CID 158452057
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[1-oxo-3-phenyl-1-[[4-(propan-2-ylamino)phenyl]methylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 139294996
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 139294947
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[1-[[4-(methylamino)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 139379137
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 139294994
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[1-[(4-aminophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 139294945
tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
CID 165002657
(2S)-N-[1-[2-[3-[[1-(4-aminoanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 143470805
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 175818730
benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 170255486
tert-butyl N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]methyl]phenyl]carbamate
CID 146657041

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate (CID 161485849) is tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](CC(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate?
The InChIKey is KEVJDPGDVQCMNV-PEDLVSFMSA-N. The full InChI is InChI=1S/C54H86N6O9/c1-16-36(6)49(59(13)52(65)47(34(2)3)57-51(64)48(35(4)5)58(11)12)44(67-14)32-46(63)60-28-20-23-42(60)50(68-15)37(7)43(61)30-40(29-38-21-18-17-19-22-38)31-45(62)55-33-39-24-26-41(27-25-39)56-53(66)69-54(8,9)10/h17-19,21-22,24-27,34-37,40,42,44,47-50H,16,20,23,28-33H2,1-15H3,(H,55,62)(H,56,66)(H,57,64)/t36-,37-,40+,42-,44+,47-,48-,49-,50+/m0/s1.
What are the key properties of tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate has a molecular weight of 963.31 g/mol, XLogP of 7.51, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[(3R,6R,7R)-3-benzyl-7-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-7-methoxy-6-methyl-5-oxoheptanoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 161485849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).