(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide

C160H216F3N19O21S2 — CID 159245756

About (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide (PubChem CID 159245756) has the molecular formula C160H216F3N19O21S2 and a molecular weight of 2862.73 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide.

Molecular Properties

• Compound Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide
• PubChem CID: 159245756
• Molecular Formula: C160H216F3N19O21S2
• Molecular Weight: 2862.73 g/mol
• Exact Mass: 2860.58
• IUPAC Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide
• SMILES: CC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)CC(CCCCN)C(=O)NCc1ccc(C(F)(F)F)nc1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCN(C(=O)c2ccccc2)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C43H57N5O5.C42H57N5O6S.C39H50F3N5O4.C36H52N4O6S/c1-31(2)26-38(46-41(51)36(27-32-14-6-3-7-15-32)30-39(49)37(45)28-33-16-8-4-9-17-33)40(50)29-35(20-12-13-21-44)43(53)48-24-22-47(23-25-48)42(52)34-18-10-5-11-19-34;1-31(2)26-38(45-41(50)35(27-32-14-6-3-7-15-32)30-39(48)37(44)28-33-16-8-4-9-17-33)40(49)29-34(18-12-13-21-43)42(51)46-22-24-47(25-23-46)54(52,53)36-19-10-5-11-20-36;1-26(2)19-33(35(49)22-30(15-9-10-18-43)37(50)46-25-29-16-17-36(45-24-29)39(40,41)42)47-38(51)31(20-27-11-5-3-6-12-27)23-34(48)32(44)21-28-13-7-4-8-14-28;1-26(2)21-32(34(42)24-29(15-9-10-16-37)36(44)40-17-19-47(45,46)20-18-40)39-35(43)30(22-27-11-5-3-6-12-27)25-33(41)31(38)23-28-13-7-4-8-14-28/h3-11,14-19,31,35-38H,12-13,20-30,44-45H2,1-2H3,(H,46,51);3-11,14-17,19-20,31,34-35,37-38H,12-13,18,21-30,43-44H2,1-2H3,(H,45,50);3-8,11-14,16-17,24,26,30-33H,9-10,15,18-23,25,43-44H2,1-2H3,(H,46,50)(H,47,51);3-8,11-14,26,29-32H,9-10,15-25,37-38H2,1-2H3,(H,39,43)/t35-,36-,37+,38+;34-,35?,37+,38+;30?,31-,32+,33+;29-,30-,31+,32+/m0000/s1
• InChIKey: KUQWBYWJSOARNO-SNBMHDDSSA-N
• XLogP: 16.94
• TPSA: 655.87 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 81
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2862.73
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide?

The IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide (CID 159245756) is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide.

What is the SMILES notation for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide?

The canonical SMILES for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide is CC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)CC(CCCCN)C(=O)NCc1ccc(C(F)(F)F)nc1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCN(C(=O)c2ccccc2)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCS(=O)(=O)CC1.

What is the InChIKey of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide?

The InChIKey is KUQWBYWJSOARNO-SNBMHDDSSA-N. The full InChI is InChI=1S/C43H57N5O5.C42H57N5O6S.C39H50F3N5O4.C36H52N4O6S/c1-31(2)26-38(46-41(51)36(27-32-14-6-3-7-15-32)30-39(49)37(45)28-33-16-8-4-9-17-33)40(50)29-35(20-12-13-21-44)43(53)48-24-22-47(23-25-48)42(52)34-18-10-5-11-19-34;1-31(2)26-38(45-41(50)35(27-32-14-6-3-7-15-32)30-39(48)37(44)28-33-16-8-4-9-17-33)40(49)29-34(18-12-13-21-43)42(51)46-22-24-47(25-23-46)54(52,53)36-19-10-5-11-20-36;1-26(2)19-33(35(49)22-30(15-9-10-18-43)37(50)46-25-29-16-17-36(45-24-29)39(40,41)42)47-38(51)31(20-27-11-5-3-6-12-27)23-34(48)32(44)21-28-13-7-4-8-14-28;1-26(2)21-32(34(42)24-29(15-9-10-16-37)36(44)40-17-19-47(45,46)20-18-40)39-35(43)30(22-27-11-5-3-6-12-27)25-33(41)31(38)23-28-13-7-4-8-14-28/h3-11,14-19,31,35-38H,12-13,20-30,44-45H2,1-2H3,(H,46,51);3-11,14-17,19-20,31,34-35,37-38H,12-13,18,21-30,43-44H2,1-2H3,(H,45,50);3-8,11-14,16-17,24,26,30-33H,9-10,15,18-23,25,43-44H2,1-2H3,(H,46,50)(H,47,51);3-8,11-14,26,29-32H,9-10,15-25,37-38H2,1-2H3,(H,39,43)/t35-,36-,37+,38+;34-,35?,37+,38+;30?,31-,32+,33+;29-,30-,31+,32+/m0000/s1.

What are the key properties of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide?

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide has a molecular weight of 2862.73 g/mol, XLogP of 16.94, 81 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(4-benzoylpiperazine-1-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxo-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]octanamide is sourced from PubChem (CID 159245756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).