N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide

C28H36N6O4 — CID 91801275

About N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide

N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide (PubChem CID 91801275) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide
• PubChem CID: 91801275
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide
• SMILES: COC12CC[C@@]3(C[C@@H]1CNC(=O)CCc1nn[nH]n1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
• InChI: InChI=1S/C28H36N6O4/c1-37-28-9-8-26(13-18(28)14-29-22(36)7-6-21-30-32-33-31-21)20-12-17-4-5-19(35)24-23(17)27(26,25(28)38-24)10-11-34(20)15-16-2-3-16/h4-5,16,18,20,25,35H,2-3,6-15H2,1H3,(H,29,36)(H,30,31,32,33)/t18-,20-,25-,26-,27+,28?/m1/s1
• InChIKey: AWINNJUIVOCERC-ZFNNNXMWSA-N
• XLogP: 1.88
• TPSA: 125.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide?

The IUPAC name of N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide (CID 91801275) is N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide.

What is the SMILES notation for N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide?

The canonical SMILES for N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide is COC12CC[C@@]3(C[C@@H]1CNC(=O)CCc1nn[nH]n1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.

What is the InChIKey of N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide?

The InChIKey is AWINNJUIVOCERC-ZFNNNXMWSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-37-28-9-8-26(13-18(28)14-29-22(36)7-6-21-30-32-33-31-21)20-12-17-4-5-19(35)24-23(17)27(26,25(28)38-24)10-11-34(20)15-16-2-3-16/h4-5,16,18,20,25,35H,2-3,6-15H2,1H3,(H,29,36)(H,30,31,32,33)/t18-,20-,25-,26-,27+,28?/m1/s1.

What are the key properties of N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide?

N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide has a molecular weight of 520.63 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2S,6R,14R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2H-tetrazol-5-yl)propanamide is sourced from PubChem (CID 91801275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).