methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H49N7O8 — CID 58316079

IUPACmethyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)nc3)ccc2n1)C(C)C
InChIInChI=1S/C39H49N7O8/c1-22(2)33(43-38(51)53-5)36(49)45-17-7-9-29(45)31(47)20-27-14-11-25-19-24(12-15-28(25)41-27)26-13-16-32(40-21-26)42-35(48)30-10-8-18-46(30)37(50)34(23(3)4)44-39(52)54-6/h11-16,19,21-23,29-30,33-34H,7-10,17-18,20H2,1-6H3,(H,43,51)(H,44,52)(H,40,42,48)/t29-,30-,33-,34-/m0/s1
InChIKeyHQLXQDSUCACCLC-ANFUHZJESA-N
MW743.86 g/mol
LogP4.09
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316079) has the molecular formula C39H49N7O8 and a molecular weight of 743.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58316079
Molecular FormulaC39H49N7O8
Molecular Weight743.86 g/mol
Exact Mass743.36
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)nc3)ccc2n1)C(C)C
InChIInChI=1S/C39H49N7O8/c1-22(2)33(43-38(51)53-5)36(49)45-17-7-9-29(45)31(47)20-27-14-11-25-19-24(12-15-28(25)41-27)26-13-16-32(40-21-26)42-35(48)30-10-8-18-46(30)37(50)34(23(3)4)44-39(52)54-6/h11-16,19,21-23,29-30,33-34H,7-10,17-18,20H2,1-6H3,(H,43,51)(H,44,52)(H,40,42,48)/t29-,30-,33-,34-/m0/s1
InChIKeyHQLXQDSUCACCLC-ANFUHZJESA-N
XLogP4.09
TPSA189.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.86
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316079) is methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)nc3)ccc2n1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HQLXQDSUCACCLC-ANFUHZJESA-N. The full InChI is InChI=1S/C39H49N7O8/c1-22(2)33(43-38(51)53-5)36(49)45-17-7-9-29(45)31(47)20-27-14-11-25-19-24(12-15-28(25)41-27)26-13-16-32(40-21-26)42-35(48)30-10-8-18-46(30)37(50)34(23(3)4)44-39(52)54-6/h11-16,19,21-23,29-30,33-34H,7-10,17-18,20H2,1-6H3,(H,43,51)(H,44,52)(H,40,42,48)/t29-,30-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 743.86 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[2-[6-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).