N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide

C38H43N5O7 — CID 160729939

About N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide

N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide (PubChem CID 160729939) has the molecular formula C38H43N5O7 and a molecular weight of 681.79 g/mol. Its IUPAC name is N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 160729939
• Molecular Formula: C38H43N5O7
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.32
• IUPAC Name: N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide
• SMILES: CC(C)[C@H](O)C(=O)CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2nc(C(=O)NC(C)(C)C)co2)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C38H43N5O7/c1-18(2)28-35-42-29(34-39-25(17-48-34)33(47)43-37(5,6)7)31(50-35)38-22-10-8-9-11-24(22)40-36(38)49-27-13-12-20(15-23(27)38)14-21(32(46)41-28)16-26(44)30(45)19(3)4/h8-13,15,17-19,21,28,30,36,40,45H,14,16H2,1-7H3,(H,41,46)(H,43,47)/t21?,28-,30-,36-,38?/m0/s1
• InChIKey: RUEWNOZBLPKEOX-HYYHPPFESA-N
• XLogP: 5.30
• TPSA: 168.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide (CID 160729939) is N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide is CC(C)[C@H](O)C(=O)CC1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2nc(C(=O)NC(C)(C)C)co2)[C@H](C(C)C)NC1=O.

What is the InChIKey of N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is RUEWNOZBLPKEOX-HYYHPPFESA-N. The full InChI is InChI=1S/C38H43N5O7/c1-18(2)28-35-42-29(34-39-25(17-48-34)33(47)43-37(5,6)7)31(50-35)38-22-10-8-9-11-24(22)40-36(38)49-27-13-12-20(15-23(27)38)14-21(32(46)41-28)16-26(44)30(45)19(3)4/h8-13,15,17-19,21,28,30,36,40,45H,14,16H2,1-7H3,(H,41,46)(H,43,47)/t21?,28-,30-,36-,38?/m0/s1.

What are the key properties of N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide?

N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 681.79 g/mol, XLogP of 5.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 160729939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).