(16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid

C39H34N4O7 — CID 70951343

About (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid

(16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid (PubChem CID 70951343) has the molecular formula C39H34N4O7 and a molecular weight of 670.72 g/mol. Its IUPAC name is (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid.

Molecular Properties

• Compound Name: (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid
• PubChem CID: 70951343
• Molecular Formula: C39H34N4O7
• Molecular Weight: 670.72 g/mol
• Exact Mass: 670.24
• IUPAC Name: (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)C2(c4cccc(-c5ccccc5)c4NC2O3)c2oc1nc2C(=O)O
• InChI: InChI=1S/C39H34N4O7/c1-21(2)30-35-42-32(36(45)46)33(50-35)39-26-15-9-14-25(24-12-7-4-8-13-24)31(26)43-37(39)49-29-17-16-23(18-27(29)39)19-28(34(44)41-30)40-38(47)48-20-22-10-5-3-6-11-22/h3-18,21,28,30,37,43H,19-20H2,1-2H3,(H,40,47)(H,41,44)(H,45,46)/t28-,30-,37?,39?/m0/s1
• InChIKey: ADGCCFMLGAUUNM-ZPYZIKOOSA-N
• XLogP: 6.18
• TPSA: 152.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid?

The IUPAC name of (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid (CID 70951343) is (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid.

What is the SMILES notation for (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid?

The canonical SMILES for (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc3c(c2)C2(c4cccc(-c5ccccc5)c4NC2O3)c2oc1nc2C(=O)O.

What is the InChIKey of (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid?

The InChIKey is ADGCCFMLGAUUNM-ZPYZIKOOSA-N. The full InChI is InChI=1S/C39H34N4O7/c1-21(2)30-35-42-32(36(45)46)33(50-35)39-26-15-9-14-25(24-12-7-4-8-13-24)31(26)43-37(39)49-29-17-16-23(18-27(29)39)19-28(34(44)41-30)40-38(47)48-20-22-10-5-3-6-11-22/h3-18,21,28,30,37,43H,19-20H2,1-2H3,(H,40,47)(H,41,44)(H,45,46)/t28-,30-,37?,39?/m0/s1.

What are the key properties of (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid?

(16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid has a molecular weight of 670.72 g/mol, XLogP of 6.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19S)-17-oxo-6-phenyl-16-(phenylmethoxycarbonylamino)-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-octaene-22-carboxylic acid is sourced from PubChem (CID 70951343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).