N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide

C116H148N20O25S — CID 160923666

About N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide

N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide (PubChem CID 160923666) has the molecular formula C116H148N20O25S and a molecular weight of 2254.64 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide
• PubChem CID: 160923666
• Molecular Formula: C116H148N20O25S
• Molecular Weight: 2254.64 g/mol
• Exact Mass: 2253.06
• IUPAC Name: N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide
• SMILES: C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ncco3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3nccs3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C42H54N6O8.C37H47N7O9.C37H47N7O8S/c1-27-23-35-42(55)56-26-32(45-37(50)31(24-30-15-7-4-8-16-30)44-36(49)20-11-17-29-13-5-3-6-14-29)40(53)47-22-12-19-34(47)41(54)46-21-10-9-18-33(46)38(51)43-28(2)39(52)48(35)25-27;1-22-17-29-37(51)53-21-26(41-32(46)25(18-24-9-4-3-5-10-24)40-30(45)19-31-38-13-16-52-31)35(49)43-15-8-12-28(43)36(50)42-14-7-6-11-27(42)33(47)39-23(2)34(48)44(29)20-22;1-22-17-29-37(51)52-21-26(41-32(46)25(18-24-9-4-3-5-10-24)40-30(45)19-31-38-13-16-53-31)35(49)43-15-8-12-28(43)36(50)42-14-7-6-11-27(42)33(47)39-23(2)34(48)44(29)20-22/h3-8,13-16,27-28,31-35H,9-12,17-26H2,1-2H3,(H,43,51)(H,44,49)(H,45,50);2*3-5,9-10,13,16,22-23,25-29H,6-8,11-12,14-15,17-21H2,1-2H3,(H,39,47)(H,40,45)(H,41,46)/t27-,28+,31+,32+,33+,34+,35+;2*22-,23+,25+,26+,27+,28+,29+/m111/s1
• InChIKey: SSJAIDFPIOTWNC-ISUWELSXSA-N
• XLogP: 2.56
• TPSA: 562.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2254.64
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide?

The IUPAC name of N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide (CID 160923666) is N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide.

What is the SMILES notation for N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide?

The canonical SMILES for N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide is C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ncco3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3nccs3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide?

The InChIKey is SSJAIDFPIOTWNC-ISUWELSXSA-N. The full InChI is InChI=1S/C42H54N6O8.C37H47N7O9.C37H47N7O8S/c1-27-23-35-42(55)56-26-32(45-37(50)31(24-30-15-7-4-8-16-30)44-36(49)20-11-17-29-13-5-3-6-14-29)40(53)47-22-12-19-34(47)41(54)46-21-10-9-18-33(46)38(51)43-28(2)39(52)48(35)25-27;1-22-17-29-37(51)53-21-26(41-32(46)25(18-24-9-4-3-5-10-24)40-30(45)19-31-38-13-16-52-31)35(49)43-15-8-12-28(43)36(50)42-14-7-6-11-27(42)33(47)39-23(2)34(48)44(29)20-22;1-22-17-29-37(51)52-21-26(41-32(46)25(18-24-9-4-3-5-10-24)40-30(45)19-31-38-13-16-53-31)35(49)43-15-8-12-28(43)36(50)42-14-7-6-11-27(42)33(47)39-23(2)34(48)44(29)20-22/h3-8,13-16,27-28,31-35H,9-12,17-26H2,1-2H3,(H,43,51)(H,44,49)(H,45,50);2*3-5,9-10,13,16,22-23,25-29H,6-8,11-12,14-15,17-21H2,1-2H3,(H,39,47)(H,40,45)(H,41,46)/t27-,28+,31+,32+,33+,34+,35+;2*22-,23+,25+,26+,27+,28+,29+/m111/s1.

What are the key properties of N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide?

N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide has a molecular weight of 2254.64 g/mol, XLogP of 2.56, 23 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbutanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[2-(1,3-oxazol-2-yl)acetyl]amino]-3-phenylpropanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[2-(1,3-thiazol-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 160923666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).