2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide

C31H45N3O4 — CID 135160601

About 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide

2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide (PubChem CID 135160601) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide
• PubChem CID: 135160601
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide
• SMILES: CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C(N)CC(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@H]2CO5
• InChI: InChI=1S/C31H45N3O4/c1-18(2)12-22(32)28(36)33-15-21-14-29-8-9-31(21,37-3)24-17-38-27-23(35)7-6-20-13-25(29)34(16-19-4-5-19)11-10-30(24,29)26(20)27/h6-7,18-19,21-22,24-25,35H,4-5,8-17,32H2,1-3H3,(H,33,36)/t21-,22?,24-,25?,29-,30?,31-/m1/s1
• InChIKey: LEUUDRDZPUJSPT-ANYHYFGJSA-N
• XLogP: 3.35
• TPSA: 97.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide?

The IUPAC name of 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide (CID 135160601) is 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide.

What is the SMILES notation for 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide?

The canonical SMILES for 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide is CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C(N)CC(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@H]2CO5.

What is the InChIKey of 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide?

The InChIKey is LEUUDRDZPUJSPT-ANYHYFGJSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-18(2)12-22(32)28(36)33-15-21-14-29-8-9-31(21,37-3)24-17-38-27-23(35)7-6-20-13-25(29)34(16-19-4-5-19)11-10-30(24,29)26(20)27/h6-7,18-19,21-22,24-25,35H,4-5,8-17,32H2,1-3H3,(H,33,36)/t21-,22?,24-,25?,29-,30?,31-/m1/s1.

What are the key properties of 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide?

2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide has a molecular weight of 523.72 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[(1S,15S,16R,17R)-5-(cyclopropylmethyl)-11-hydroxy-16-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,15.012,21]henicosa-8(21),9,11-trien-17-yl]methyl]-4-methylpentanamide is sourced from PubChem (CID 135160601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).