(5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide

C44H67N13O9S2 — CID 164609195

About (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide

(5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide (PubChem CID 164609195) has the molecular formula C44H67N13O9S2 and a molecular weight of 986.24 g/mol. Its IUPAC name is (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide.

Molecular Properties

• Compound Name: (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide
• PubChem CID: 164609195
• Molecular Formula: C44H67N13O9S2
• Molecular Weight: 986.24 g/mol
• Exact Mass: 985.46
• IUPAC Name: (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide
• SMILES: CC[C@@H]1NC(=O)[C@@H](N)CCNC(=O)[C@@H]2CSC(=N2)c2cccc(n2)C2=N[C@@H](CS2)C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC1=O
• InChI: InChI=1S/C44H67N13O9S2/c1-7-24-38(63)57-33(44(4,5)6)41(66)54-29(19-22(2)3)40(65)53-26(14-15-32(46)58)39(64)52-25(34(47)59)11-8-9-17-48-36(61)30-20-67-42(55-30)27-12-10-13-28(50-27)43-56-31(21-68-43)37(62)49-18-16-23(45)35(60)51-24/h10,12-13,22-26,29-31,33H,7-9,11,14-21,45H2,1-6H3,(H2,46,58)(H2,47,59)(H,48,61)(H,49,62)(H,51,60)(H,52,64)(H,53,65)(H,54,66)(H,57,63)/t23-,24-,25-,26-,29-,30-,31-,33+/m0/s1
• InChIKey: NVYFTDPGZMOFMU-LJQOLQDVSA-N
• XLogP: -1.38
• TPSA: 353.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.24
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide?

The IUPAC name of (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide (CID 164609195) is (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide.

What is the SMILES notation for (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide?

The canonical SMILES for (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide is CC[C@@H]1NC(=O)[C@@H](N)CCNC(=O)[C@@H]2CSC(=N2)c2cccc(n2)C2=N[C@@H](CS2)C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC1=O.

What is the InChIKey of (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide?

The InChIKey is NVYFTDPGZMOFMU-LJQOLQDVSA-N. The full InChI is InChI=1S/C44H67N13O9S2/c1-7-24-38(63)57-33(44(4,5)6)41(66)54-29(19-22(2)3)40(65)53-26(14-15-32(46)58)39(64)52-25(34(47)59)11-8-9-17-48-36(61)30-20-67-42(55-30)27-12-10-13-28(50-27)43-56-31(21-68-43)37(62)49-18-16-23(45)35(60)51-24/h10,12-13,22-26,29-31,33H,7-9,11,14-21,45H2,1-6H3,(H2,46,58)(H2,47,59)(H,48,61)(H,49,62)(H,51,60)(H,52,64)(H,53,65)(H,54,66)(H,57,63)/t23-,24-,25-,26-,29-,30-,31-,33+/m0/s1.

What are the key properties of (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide?

(5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide has a molecular weight of 986.24 g/mol, XLogP of -1.38, 7 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,10S,13S,16S,19S,22S,25S,32R)-10-amino-22-(3-amino-3-oxopropyl)-16-tert-butyl-13-ethyl-19-(2-methylpropyl)-6,11,14,17,20,23,31-heptaoxo-3,34-dithia-7,12,15,18,21,24,30,40,41,42-decazatetracyclo[34.3.1.12,5.132,35]dotetraconta-1(39),2(42),35(41),36(40),37-pentaene-25-carboxamide is sourced from PubChem (CID 164609195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).