N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C61H101N7O10 — CID 87517114

IUPACN-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)CC2CCN(C(C)=O)CC2)C(C)C)cc1OCCCOC.CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)[C@@H](O)CC(C)C)C(C)C)cc1OCCCOC
InChIInChI=1S/C32H52N4O5.C29H49N3O5/c1-7-26-9-10-27(18-30(26)41-16-8-15-40-6)32(39)36(23(2)3)22-29-20-33-19-28(29)21-34(5)31(38)17-25-11-13-35(14-12-25)24(4)37;1-8-22-10-11-23(15-27(22)37-13-9-12-36-7)28(34)32(21(4)5)19-25-17-30-16-24(25)18-31(6)29(35)26(33)14-20(2)3/h9-10,18,23,25,28-29,33H,7-8,11-17,19-22H2,1-6H3;10-11,15,20-21,24-26,30,33H,8-9,12-14,16-19H2,1-7H3/t28-,29-;24-,25-,26-/m00/s1
InChIKeyBOCOMFQTAMBVGX-CBZGDXFRSA-N
MW1092.52 g/mol
LogP6.67
Rot. Bonds29

About N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 87517114) has the molecular formula C61H101N7O10 and a molecular weight of 1092.52 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID87517114
Molecular FormulaC61H101N7O10
Molecular Weight1092.52 g/mol
Exact Mass1091.76
IUPAC NameN-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)CC2CCN(C(C)=O)CC2)C(C)C)cc1OCCCOC.CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)[C@@H](O)CC(C)C)C(C)C)cc1OCCCOC
InChIInChI=1S/C32H52N4O5.C29H49N3O5/c1-7-26-9-10-27(18-30(26)41-16-8-15-40-6)32(39)36(23(2)3)22-29-20-33-19-28(29)21-34(5)31(38)17-25-11-13-35(14-12-25)24(4)37;1-8-22-10-11-23(15-27(22)37-13-9-12-36-7)28(34)32(21(4)5)19-25-17-30-16-24(25)18-31(6)29(35)26(33)14-20(2)3/h9-10,18,23,25,28-29,33H,7-8,11-17,19-22H2,1-6H3;10-11,15,20-21,24-26,30,33H,8-9,12-14,16-19H2,1-7H3/t28-,29-;24-,25-,26-/m00/s1
InChIKeyBOCOMFQTAMBVGX-CBZGDXFRSA-N
XLogP6.67
TPSA182.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.52
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 87517114) is N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)CC2CCN(C(C)=O)CC2)C(C)C)cc1OCCCOC.CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)[C@@H](O)CC(C)C)C(C)C)cc1OCCCOC.
What is the InChIKey of N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is BOCOMFQTAMBVGX-CBZGDXFRSA-N. The full InChI is InChI=1S/C32H52N4O5.C29H49N3O5/c1-7-26-9-10-27(18-30(26)41-16-8-15-40-6)32(39)36(23(2)3)22-29-20-33-19-28(29)21-34(5)31(38)17-25-11-13-35(14-12-25)24(4)37;1-8-22-10-11-23(15-27(22)37-13-9-12-36-7)28(34)32(21(4)5)19-25-17-30-16-24(25)18-31(6)29(35)26(33)14-20(2)3/h9-10,18,23,25,28-29,33H,7-8,11-17,19-22H2,1-6H3;10-11,15,20-21,24-26,30,33H,8-9,12-14,16-19H2,1-7H3/t28-,29-;24-,25-,26-/m00/s1.
What are the key properties of N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 1092.52 g/mol, XLogP of 6.67, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-[[[2-(1-acetylpiperidin-4-yl)acetyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;4-ethyl-N-[[(3S,4S)-4-[[[(2S)-2-hydroxy-4-methylpentanoyl]-methylamino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 87517114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).