(2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide

C39H59N9O6S — CID 118152319

About (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide

(2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide (PubChem CID 118152319) has the molecular formula C39H59N9O6S and a molecular weight of 782.03 g/mol. Its IUPAC name is (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide
• PubChem CID: 118152319
• Molecular Formula: C39H59N9O6S
• Molecular Weight: 782.03 g/mol
• Exact Mass: 781.43
• IUPAC Name: (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CSCc2cccc(c2)/C=C/CC(=O)N2CCC[C@H]2C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(N)=O
• InChI: InChI=1S/C39H59N9O6S/c1-39(2,3)32(33(40)50)47-34(51)27(16-9-19-43-38(41)42)44-35(52)28-23-55-22-25-13-7-11-24(21-25)12-8-18-30(49)48-20-10-17-29(48)36(53)46-31(37(54)45-28)26-14-5-4-6-15-26/h7-8,11-13,21,26-29,31-32H,4-6,9-10,14-20,22-23H2,1-3H3,(H2,40,50)(H,44,52)(H,45,54)(H,46,53)(H,47,51)(H4,41,42,43)/b12-8+/t27-,28-,29-,31-,32+/m0/s1
• InChIKey: SGPITMHOEMLVHI-AOXXWRFVSA-N
• XLogP: 1.43
• TPSA: 244.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.03
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide?

The IUPAC name of (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide (CID 118152319) is (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide.

What is the SMILES notation for (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide?

The canonical SMILES for (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide is CC(C)(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CSCc2cccc(c2)/C=C/CC(=O)N2CCC[C@H]2C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(N)=O.

What is the InChIKey of (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide?

The InChIKey is SGPITMHOEMLVHI-AOXXWRFVSA-N. The full InChI is InChI=1S/C39H59N9O6S/c1-39(2,3)32(33(40)50)47-34(51)27(16-9-19-43-38(41)42)44-35(52)28-23-55-22-25-13-7-11-24(21-25)12-8-18-30(49)48-20-10-17-29(48)36(53)46-31(37(54)45-28)26-14-5-4-6-15-26/h7-8,11-13,21,26-29,31-32H,4-6,9-10,14-20,22-23H2,1-3H3,(H2,40,50)(H,44,52)(H,45,54)(H,46,53)(H,47,51)(H4,41,42,43)/b12-8+/t27-,28-,29-,31-,32+/m0/s1.

What are the key properties of (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide?

(2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide has a molecular weight of 782.03 g/mol, XLogP of 1.43, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,10S,13S,16R)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-cyclohexyl-5,11,14-trioxo-18-thia-6,12,15-triazatricyclo[18.3.1.06,10]tetracosa-1(23),2,20(24),21-tetraene-16-carboxamide is sourced from PubChem (CID 118152319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).