2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide

C30H39N5O4 — CID 90407678

About 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide

2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide (PubChem CID 90407678) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide
• PubChem CID: 90407678
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide
• SMILES: CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C(N)Cc1cnc[nH]1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
• InChI: InChI=1S/C30H39N5O4/c1-38-30-7-6-28(12-19(30)13-33-26(37)21(31)11-20-14-32-16-34-20)23-10-18-4-5-22(36)25-24(18)29(28,27(30)39-25)8-9-35(23)15-17-2-3-17/h4-5,14,16-17,19,21,23,27,36H,2-3,6-13,15,31H2,1H3,(H,32,34)(H,33,37)/t19-,21?,23-,27-,28-,29+,30-/m1/s1
• InChIKey: RIFJSRCAHFYBAU-OMYGDMEUSA-N
• XLogP: 2.03
• TPSA: 125.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide?

The IUPAC name of 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide (CID 90407678) is 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide.

What is the SMILES notation for 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide?

The canonical SMILES for 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide is CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C(N)Cc1cnc[nH]1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.

What is the InChIKey of 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide?

The InChIKey is RIFJSRCAHFYBAU-OMYGDMEUSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-38-30-7-6-28(12-19(30)13-33-26(37)21(31)11-20-14-32-16-34-20)23-10-18-4-5-22(36)25-24(18)29(28,27(30)39-25)8-9-35(23)15-17-2-3-17/h4-5,14,16-17,19,21,23,27,36H,2-3,6-13,15,31H2,1H3,(H,32,34)(H,33,37)/t19-,21?,23-,27-,28-,29+,30-/m1/s1.

What are the key properties of 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide?

2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide has a molecular weight of 533.67 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[(1S,2S,6R,14R,15R,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-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 90407678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).