[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate

C35H50N4O7 — CID 25005514

About [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate

[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 25005514) has the molecular formula C35H50N4O7 and a molecular weight of 638.81 g/mol. Its IUPAC name is [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 25005514
• Molecular Formula: C35H50N4O7
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.37
• IUPAC Name: [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(OC(=O)N(C)CCNC(=O)[C@H](C)NC(C)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
• InChI: InChI=1S/C35H50N4O7/c1-20(37-21(2)40)29(41)36-14-16-38(5)31(42)45-24-10-9-23-17-26-33-11-12-35(44-6,25(18-33)32(3,4)43)30-34(33,27(23)28(24)46-30)13-15-39(26)19-22-7-8-22/h9-10,20,22,25-26,30,43H,7-8,11-19H2,1-6H3,(H,36,41)(H,37,40)/t20-,25+,26+,30+,33+,34-,35-/m0/s1
• InChIKey: RRUMPKDVAPDKRO-ZULAFDTMSA-N
• XLogP: 2.75
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate (CID 25005514) is [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate is CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(OC(=O)N(C)CCNC(=O)[C@H](C)NC(C)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.

What is the InChIKey of [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is RRUMPKDVAPDKRO-ZULAFDTMSA-N. The full InChI is InChI=1S/C35H50N4O7/c1-20(37-21(2)40)29(41)36-14-16-38(5)31(42)45-24-10-9-23-17-26-33-11-12-35(44-6,25(18-33)32(3,4)43)30-34(33,27(23)28(24)46-30)13-15-39(26)19-22-7-8-22/h9-10,20,22,25-26,30,43H,7-8,11-19H2,1-6H3,(H,36,41)(H,37,40)/t20-,25+,26+,30+,33+,34-,35-/m0/s1.

What are the key properties of [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate?

[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 638.81 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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] N-[2-[[(2S)-2-acetamidopropanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 25005514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).