[(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

C104H150F6N10O21S3 — CID 158748397

About [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

[(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 158748397) has the molecular formula C104H150F6N10O21S3 and a molecular weight of 2086.58 g/mol. Its IUPAC name is [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 158748397
• Molecular Formula: C104H150F6N10O21S3
• Molecular Weight: 2086.58 g/mol
• Exact Mass: 2085.00
• IUPAC Name: [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(CCC)S(=O)(=O)CC(NC(=O)O[C@@H]1CCN(C(C)=O)C1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)O[C@H]1CCOC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)O[C@H]1CCOC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C36H52F2N4O7S.2C34H49F2N3O7S/c1-5-9-31(10-6-2)50(47,48)23-33(40-36(46)49-30-13-14-41(21-30)24(4)43)35(45)42(20-26-12-8-11-25(7-3)15-26)22-34(44)32(39)18-27-16-28(37)19-29(38)17-27;2*1-4-8-29(9-5-2)47(43,44)22-31(38-34(42)46-28-12-13-45-21-28)33(41)39(19-24-11-7-10-23(6-3)14-24)20-32(40)30(37)17-25-15-26(35)18-27(36)16-25/h8,11-12,15-17,19,30-34,44H,5-7,9-10,13-14,18,20-23,39H2,1-4H3,(H,40,46);2*7,10-11,14-16,18,28-32,40H,4-6,8-9,12-13,17,19-22,37H2,1-3H3,(H,38,42)/t30-,32+,33?,34-;28-,30-,31+,32+;28-,30-,31-,32+/m100/s1
• InChIKey: INDVYQXCKVRSSG-UQROOQEOSA-N
• XLogP: 11.99
• TPSA: 455.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 54
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.58
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 158748397) is [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)CC(NC(=O)O[C@@H]1CCN(C(C)=O)C1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)O[C@H]1CCOC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)O[C@H]1CCOC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.

What is the InChIKey of [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is INDVYQXCKVRSSG-UQROOQEOSA-N. The full InChI is InChI=1S/C36H52F2N4O7S.2C34H49F2N3O7S/c1-5-9-31(10-6-2)50(47,48)23-33(40-36(46)49-30-13-14-41(21-30)24(4)43)35(45)42(20-26-12-8-11-25(7-3)15-26)22-34(44)32(39)18-27-16-28(37)19-29(38)17-27;2*1-4-8-29(9-5-2)47(43,44)22-31(38-34(42)46-28-12-13-45-21-28)33(41)39(19-24-11-7-10-23(6-3)14-24)20-32(40)30(37)17-25-15-26(35)18-27(36)16-25/h8,11-12,15-17,19,30-34,44H,5-7,9-10,13-14,18,20-23,39H2,1-4H3,(H,40,46);2*7,10-11,14-16,18,28-32,40H,4-6,8-9,12-13,17,19-22,37H2,1-3H3,(H,38,42)/t30-,32+,33?,34-;28-,30-,31+,32+;28-,30-,31-,32+/m100/s1.

What are the key properties of [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

[(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 2086.58 g/mol, XLogP of 11.99, 54 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-acetylpyrrolidin-3-yl] N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;[(3S)-oxolan-3-yl] N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 158748397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).