(11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide

C41H63N7O8 — CID 149138636

IUPAC(11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide
SMILESCC(C)(C)[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCOc2cccc(c2)OCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C2CCCCC2)C(=O)C1)C(N)=O
InChIInChI=1S/C41H63N7O8/c1-41(2,3)30(37(42)52)25-33(49)31(15-8-19-45-40(43)44)46-38(53)27-18-22-56-29-14-7-13-28(24-29)55-21-10-17-35(51)48-20-9-16-32(48)39(54)47-36(34(50)23-27)26-11-5-4-6-12-26/h7,13-14,24,26-27,30-32,36H,4-6,8-12,15-23,25H2,1-3H3,(H2,42,52)(H,46,53)(H,47,54)(H4,43,44,45)/t27-,30-,31+,32+,36+/m1/s1
InChIKeyRGBNULBCAHBSTH-IDKYIITRSA-N
MW782.00 g/mol
LogP2.90
Rot. Bonds11

About (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide

(11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide (PubChem CID 149138636) has the molecular formula C41H63N7O8 and a molecular weight of 782.00 g/mol. Its IUPAC name is (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide.

Molecular Properties

Compound Name(11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide
PubChem CID149138636
Molecular FormulaC41H63N7O8
Molecular Weight782.00 g/mol
Exact Mass781.47
IUPAC Name(11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide
SMILESCC(C)(C)[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCOc2cccc(c2)OCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C2CCCCC2)C(=O)C1)C(N)=O
InChIInChI=1S/C41H63N7O8/c1-41(2,3)30(37(42)52)25-33(49)31(15-8-19-45-40(43)44)46-38(53)27-18-22-56-29-14-7-13-28(24-29)55-21-10-17-35(51)48-20-9-16-32(48)39(54)47-36(34(50)23-27)26-11-5-4-6-12-26/h7,13-14,24,26-27,30-32,36H,4-6,8-12,15-23,25H2,1-3H3,(H2,42,52)(H,46,53)(H,47,54)(H4,43,44,45)/t27-,30-,31+,32+,36+/m1/s1
InChIKeyRGBNULBCAHBSTH-IDKYIITRSA-N
XLogP2.90
TPSA238.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.00
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide?
The IUPAC name of (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide (CID 149138636) is (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide.
What is the SMILES notation for (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide?
The canonical SMILES for (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide is CC(C)(C)[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCOc2cccc(c2)OCCCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C2CCCCC2)C(=O)C1)C(N)=O.
What is the InChIKey of (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide?
The InChIKey is RGBNULBCAHBSTH-IDKYIITRSA-N. The full InChI is InChI=1S/C41H63N7O8/c1-41(2,3)30(37(42)52)25-33(49)31(15-8-19-45-40(43)44)46-38(53)27-18-22-56-29-14-7-13-28(24-29)55-21-10-17-35(51)48-20-9-16-32(48)39(54)47-36(34(50)23-27)26-11-5-4-6-12-26/h7,13-14,24,26-27,30-32,36H,4-6,8-12,15-23,25H2,1-3H3,(H2,42,52)(H,46,53)(H,47,54)(H4,43,44,45)/t27-,30-,31+,32+,36+/m1/s1.
What are the key properties of (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide?
(11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide has a molecular weight of 782.00 g/mol, XLogP of 2.90, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S,17R)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-2,20-dioxa-7,13-diazatricyclo[19.3.1.07,11]pentacosa-1(25),21,23-triene-17-carboxamide is sourced from PubChem (CID 149138636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).