methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate

C39H46N6O6 — CID 158658690

IUPACmethyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCN(CC2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)C2)C1=O
InChIInChI=1S/C39H46N6O6/c1-24(2)35(43-39(49)51-4)37(47)45-18-6-8-34(45)33-20-30(22-41-33)28-15-11-26(12-16-28)25-9-13-27(14-10-25)29-19-31(40-21-29)23-44-17-5-7-32(36(44)46)42-38(48)50-3/h9-16,21-22,24,32,34-35H,5-8,17-20,23H2,1-4H3,(H,42,48)(H,43,49)/t32-,34-,35-/m0/s1
InChIKeyICMBONXTXFOWKR-SYRLMZQMSA-N
MW694.83 g/mol
LogP5.44
Rot. Bonds10

About methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate

methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate (PubChem CID 158658690) has the molecular formula C39H46N6O6 and a molecular weight of 694.83 g/mol. Its IUPAC name is methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
PubChem CID158658690
Molecular FormulaC39H46N6O6
Molecular Weight694.83 g/mol
Exact Mass694.35
IUPAC Namemethyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCN(CC2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)C2)C1=O
InChIInChI=1S/C39H46N6O6/c1-24(2)35(43-39(49)51-4)37(47)45-18-6-8-34(45)33-20-30(22-41-33)28-15-11-26(12-16-28)25-9-13-27(14-10-25)29-19-31(40-21-29)23-44-17-5-7-32(36(44)46)42-38(48)50-3/h9-16,21-22,24,32,34-35H,5-8,17-20,23H2,1-4H3,(H,42,48)(H,43,49)/t32-,34-,35-/m0/s1
InChIKeyICMBONXTXFOWKR-SYRLMZQMSA-N
XLogP5.44
TPSA142.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate (CID 158658690) is methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate is COC(=O)N[C@H]1CCCN(CC2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)C2)C1=O.
What is the InChIKey of methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?
The InChIKey is ICMBONXTXFOWKR-SYRLMZQMSA-N. The full InChI is InChI=1S/C39H46N6O6/c1-24(2)35(43-39(49)51-4)37(47)45-18-6-8-34(45)33-20-30(22-41-33)28-15-11-26(12-16-28)25-9-13-27(14-10-25)29-19-31(40-21-29)23-44-17-5-7-32(36(44)46)42-38(48)50-3/h9-16,21-22,24,32,34-35H,5-8,17-20,23H2,1-4H3,(H,42,48)(H,43,49)/t32-,34-,35-/m0/s1.
What are the key properties of methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate?
methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate has a molecular weight of 694.83 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-1-[[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 158658690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).