(11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide

C36H60N12O7 — CID 118152322

About (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide

(11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide (PubChem CID 118152322) has the molecular formula C36H60N12O7 and a molecular weight of 772.95 g/mol. Its IUPAC name is (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide.

Molecular Properties

• Compound Name: (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
• PubChem CID: 118152322
• Molecular Formula: C36H60N12O7
• Molecular Weight: 772.95 g/mol
• Exact Mass: 772.47
• IUPAC Name: (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1COCc2cn(nn2)CCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(N)=O
• InChI: InChI=1S/C36H60N12O7/c1-36(2,3)29(30(37)50)44-31(51)24(13-9-16-40-35(38)39)41-32(52)25-21-55-20-23-19-47(46-45-23)17-8-7-15-27(49)48-18-10-14-26(48)33(53)43-28(34(54)42-25)22-11-5-4-6-12-22/h19,22,24-26,28-29H,4-18,20-21H2,1-3H3,(H2,37,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H4,38,39,40)/t24-,25-,26-,28-,29+/m0/s1
• InChIKey: CLGDEIGDVOQIPH-ZWWPDORQSA-N
• XLogP: -0.93
• TPSA: 284.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.95
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?

The IUPAC name of (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide (CID 118152322) is (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide.

What is the SMILES notation for (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?

The canonical SMILES for (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide is CC(C)(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1COCc2cn(nn2)CCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(N)=O.

What is the InChIKey of (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?

The InChIKey is CLGDEIGDVOQIPH-ZWWPDORQSA-N. The full InChI is InChI=1S/C36H60N12O7/c1-36(2,3)29(30(37)50)44-31(51)24(13-9-16-40-35(38)39)41-32(52)25-21-55-20-23-19-47(46-45-23)17-8-7-15-27(49)48-18-10-14-26(48)33(53)43-28(34(54)42-25)22-11-5-4-6-12-22/h19,22,24-26,28-29H,4-18,20-21H2,1-3H3,(H2,37,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H4,38,39,40)/t24-,25-,26-,28-,29+/m0/s1.

What are the key properties of (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?

(11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide has a molecular weight of 772.95 g/mol, XLogP of -0.93, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide is sourced from PubChem (CID 118152322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).