4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid

C38H48N2O7 — CID 53311686

About 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid

4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid (PubChem CID 53311686) has the molecular formula C38H48N2O7 and a molecular weight of 644.81 g/mol. Its IUPAC name is 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid
• PubChem CID: 53311686
• Molecular Formula: C38H48N2O7
• Molecular Weight: 644.81 g/mol
• Exact Mass: 644.35
• IUPAC Name: 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid
• SMILES: CO[C@]12CCC3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OC(=O)Nc5ccc(C(=O)O)c(C)c5)c5c4C3(CCN1CC1CC1)[C@H]2O5
• InChI: InChI=1S/C38H48N2O7/c1-21-17-24(10-11-25(21)31(41)42)39-33(43)46-26-12-9-23-18-28-36-13-14-38(45-6,27(19-36)35(5,44)34(2,3)4)32-37(36,29(23)30(26)47-32)15-16-40(28)20-22-7-8-22/h9-12,17,22,27-28,32,44H,7-8,13-16,18-20H2,1-6H3,(H,39,43)(H,41,42)/t27-,28-,32-,35+,36?,37?,38-/m1/s1
• InChIKey: XNKAEICJVGKMMV-BVSYZLAZSA-N
• XLogP: 6.33
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.81
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid?

The IUPAC name of 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid (CID 53311686) is 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid.

What is the SMILES notation for 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid?

The canonical SMILES for 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid is CO[C@]12CCC3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OC(=O)Nc5ccc(C(=O)O)c(C)c5)c5c4C3(CCN1CC1CC1)[C@H]2O5.

What is the InChIKey of 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid?

The InChIKey is XNKAEICJVGKMMV-BVSYZLAZSA-N. The full InChI is InChI=1S/C38H48N2O7/c1-21-17-24(10-11-25(21)31(41)42)39-33(43)46-26-12-9-23-18-28-36-13-14-38(45-6,27(19-36)35(5,44)34(2,3)4)32-37(36,29(23)30(26)47-32)15-16-40(28)20-22-7-8-22/h9-12,17,22,27-28,32,44H,7-8,13-16,18-20H2,1-6H3,(H,39,43)(H,41,42)/t27-,28-,32-,35+,36?,37?,38-/m1/s1.

What are the key properties of 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid?

4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid has a molecular weight of 644.81 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid is sourced from PubChem (CID 53311686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).