tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H53N5O7 — CID 15956237

IUPACtert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C43H53N5O7/c1-8-15-33(39(49)44-25-28-16-11-9-12-17-28)46-40(50)36-23-31(26-48(36)41(51)38(27(2)3)47-42(52)55-43(4,5)6)54-37-24-34(29-18-13-10-14-19-29)45-35-22-30(53-7)20-21-32(35)37/h9-14,16-22,24,27,31,33,36,38H,8,15,23,25-26H2,1-7H3,(H,44,49)(H,46,50)(H,47,52)/t31?,33-,36?,38-/m0/s1
InChIKeyOXAZWGDUBMGRRS-XEGLPYOISA-N
MW751.93 g/mol
LogP6.41
Rot. Bonds14

About tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 15956237) has the molecular formula C43H53N5O7 and a molecular weight of 751.93 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID15956237
Molecular FormulaC43H53N5O7
Molecular Weight751.93 g/mol
Exact Mass751.39
IUPAC Nametert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C43H53N5O7/c1-8-15-33(39(49)44-25-28-16-11-9-12-17-28)46-40(50)36-23-31(26-48(36)41(51)38(27(2)3)47-42(52)55-43(4,5)6)54-37-24-34(29-18-13-10-14-19-29)45-35-22-30(53-7)20-21-32(35)37/h9-14,16-22,24,27,31,33,36,38H,8,15,23,25-26H2,1-7H3,(H,44,49)(H,46,50)(H,47,52)/t31?,33-,36?,38-/m0/s1
InChIKeyOXAZWGDUBMGRRS-XEGLPYOISA-N
XLogP6.41
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.93
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 15956237) is tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC[C@H](NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OXAZWGDUBMGRRS-XEGLPYOISA-N. The full InChI is InChI=1S/C43H53N5O7/c1-8-15-33(39(49)44-25-28-16-11-9-12-17-28)46-40(50)36-23-31(26-48(36)41(51)38(27(2)3)47-42(52)55-43(4,5)6)54-37-24-34(29-18-13-10-14-19-29)45-35-22-30(53-7)20-21-32(35)37/h9-14,16-22,24,27,31,33,36,38H,8,15,23,25-26H2,1-7H3,(H,44,49)(H,46,50)(H,47,52)/t31?,33-,36?,38-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 751.93 g/mol, XLogP of 6.41, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[[(2S)-1-(benzylamino)-1-oxopentan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 15956237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).