(11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide

C38H62N10O7 — CID 148804967

IUPAC(11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
SMILESCC(C)(C)[C@H](CC(=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)C1)C(N)=O
InChIInChI=1S/C38H62N10O7/c1-38(2,3)27(34(39)52)20-30(49)28(13-9-16-42-37(40)41)43-35(53)25-19-31(50)33(24-11-5-4-6-12-24)44-36(54)29-14-10-18-48(29)32(51)15-7-8-17-47-21-26(45-46-47)23-55-22-25/h21,24-25,27-29,33H,4-20,22-23H2,1-3H3,(H2,39,52)(H,43,53)(H,44,54)(H4,40,41,42)/t25-,27+,28-,29-,33-/m0/s1
InChIKeyOOTUXMOMNRUXKS-SCUUDTBDSA-N
MW770.98 g/mol
LogP1.26
Rot. Bonds11

About (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide

(11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide (PubChem CID 148804967) has the molecular formula C38H62N10O7 and a molecular weight of 770.98 g/mol. Its IUPAC name is (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide.

Molecular Properties

Compound Name(11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
PubChem CID148804967
Molecular FormulaC38H62N10O7
Molecular Weight770.98 g/mol
Exact Mass770.48
IUPAC Name(11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
SMILESCC(C)(C)[C@H](CC(=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)C1)C(N)=O
InChIInChI=1S/C38H62N10O7/c1-38(2,3)27(34(39)52)20-30(49)28(13-9-16-42-37(40)41)43-35(53)25-19-31(50)33(24-11-5-4-6-12-24)44-36(54)29-14-10-18-48(29)32(51)15-7-8-17-47-21-26(45-46-47)23-55-22-25/h21,24-25,27-29,33H,4-20,22-23H2,1-3H3,(H2,39,52)(H,43,53)(H,44,54)(H4,40,41,42)/t25-,27+,28-,29-,33-/m0/s1
InChIKeyOOTUXMOMNRUXKS-SCUUDTBDSA-N
XLogP1.26
TPSA260.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

Analyze (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?
The IUPAC name of (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide (CID 148804967) is (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide.
What is the SMILES notation for (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?
The canonical SMILES for (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide is CC(C)(C)[C@H](CC(=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)C1)C(N)=O.
What is the InChIKey of (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?
The InChIKey is OOTUXMOMNRUXKS-SCUUDTBDSA-N. The full InChI is InChI=1S/C38H62N10O7/c1-38(2,3)27(34(39)52)20-30(49)28(13-9-16-42-37(40)41)43-35(53)25-19-31(50)33(24-11-5-4-6-12-24)44-36(54)29-14-10-18-48(29)32(51)15-7-8-17-47-21-26(45-46-47)23-55-22-25/h21,24-25,27-29,33H,4-20,22-23H2,1-3H3,(H2,39,52)(H,43,53)(H,44,54)(H4,40,41,42)/t25-,27+,28-,29-,33-/m0/s1.
What are the key properties of (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide?
(11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide has a molecular weight of 770.98 g/mol, XLogP of 1.26, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide is sourced from PubChem (CID 148804967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).