(15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide

C53H64N8O7S2 — CID 145131737

About (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide

(15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide (PubChem CID 145131737) has the molecular formula C53H64N8O7S2 and a molecular weight of 989.28 g/mol. Its IUPAC name is (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide.

Molecular Properties

• Compound Name: (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide
• PubChem CID: 145131737
• Molecular Formula: C53H64N8O7S2
• Molecular Weight: 989.28 g/mol
• Exact Mass: 988.43
• IUPAC Name: (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide
• SMILES: CC[C@@]12C=C(c3nc(C)c(C(CCOC)NS(=O)(=O)c4cccc5c4c4c6n5C(c5nc(C)c(C)o5)=C[C@]5(CC)CCCN(CC4)[C@H]65)o3)n3c4c(c5cc(S(=O)(=O)N(C)C)ccc53)CCN(CCC1)[C@H]42
• InChI: InChI=1S/C53H64N8O7S2/c1-9-52-21-12-23-58-25-18-35-37-28-34(70(64,65)57(6)7)16-17-39(37)60(45(35)48(52)58)42(30-52)51-55-32(4)47(68-51)38(20-27-66-8)56-69(62,63)43-15-11-14-40-44(43)36-19-26-59-24-13-22-53(10-2)29-41(61(40)46(36)49(53)59)50-54-31(3)33(5)67-50/h11,14-17,28-30,38,48-49,56H,9-10,12-13,18-27H2,1-8H3/t38?,48-,49-,52+,53+/m1/s1
• InChIKey: WXBAYAMNIKZLPE-DVERRBRMSA-N
• XLogP: 8.79
• TPSA: 161.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.28
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide?

The IUPAC name of (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide (CID 145131737) is (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide.

What is the SMILES notation for (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide?

The canonical SMILES for (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide is CC[C@@]12C=C(c3nc(C)c(C(CCOC)NS(=O)(=O)c4cccc5c4c4c6n5C(c5nc(C)c(C)o5)=C[C@]5(CC)CCCN(CC4)[C@H]65)o3)n3c4c(c5cc(S(=O)(=O)N(C)C)ccc53)CCN(CCC1)[C@H]42.

What is the InChIKey of (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide?

The InChIKey is WXBAYAMNIKZLPE-DVERRBRMSA-N. The full InChI is InChI=1S/C53H64N8O7S2/c1-9-52-21-12-23-58-25-18-35-37-28-34(70(64,65)57(6)7)16-17-39(37)60(45(35)48(52)58)42(30-52)51-55-32(4)47(68-51)38(20-27-66-8)56-69(62,63)43-15-11-14-40-44(43)36-19-26-59-24-13-22-53(10-2)29-41(61(40)46(36)49(53)59)50-54-31(3)33(5)67-50/h11,14-17,28-30,38,48-49,56H,9-10,12-13,18-27H2,1-8H3/t38?,48-,49-,52+,53+/m1/s1.

What are the key properties of (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide?

(15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide has a molecular weight of 989.28 g/mol, XLogP of 8.79, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19S)-17-[5-[1-[[(15S,19S)-17-(4,5-dimethyl-1,3-oxazol-2-yl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-6-yl]sulfonylamino]-3-methoxypropyl]-4-methyl-1,3-oxazol-2-yl]-15-ethyl-N,N-dimethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-5-sulfonamide is sourced from PubChem (CID 145131737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).