methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate

C50H63N5O7 — CID 148570698

About methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 148570698) has the molecular formula C50H63N5O7 and a molecular weight of 846.08 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 148570698
• Molecular Formula: C50H63N5O7
• Molecular Weight: 846.08 g/mol
• Exact Mass: 845.47
• IUPAC Name: methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=C5CCCCC5=C(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C1CCOC(C)C1
• InChI: InChI=1S/C50H63N5O7/c1-30(2)45(52-49(58)60-4)47(56)54-23-8-12-43(54)41-28-40(38-10-6-7-11-39(38)41)35-20-18-33(19-21-35)32-14-16-34(17-15-32)37-27-42(51-29-37)44-13-9-24-55(44)48(57)46(53-50(59)61-5)36-22-25-62-31(3)26-36/h14-21,29-31,36,43-46H,6-13,22-28H2,1-5H3,(H,52,58)(H,53,59)/t31?,36?,43?,44-,45-,46?/m0/s1
• InChIKey: MWUZCXGTQRBHQU-ZXMVQLAHSA-N
• XLogP: 8.47
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.08
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate (CID 148570698) is methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=C5CCCCC5=C(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C1CCOC(C)C1.

What is the InChIKey of methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is MWUZCXGTQRBHQU-ZXMVQLAHSA-N. The full InChI is InChI=1S/C50H63N5O7/c1-30(2)45(52-49(58)60-4)47(56)54-23-8-12-43(54)41-28-40(38-10-6-7-11-39(38)41)35-20-18-33(19-21-35)32-14-16-34(17-15-32)37-27-42(51-29-37)44-13-9-24-55(44)48(57)46(53-50(59)61-5)36-22-25-62-31(3)26-36/h14-21,29-31,36,43-46H,6-13,22-28H2,1-5H3,(H,52,58)(H,53,59)/t31?,36?,43?,44-,45-,46?/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 846.08 g/mol, XLogP of 8.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[4-[4-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-2H-inden-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 148570698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).