N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide

C31H47FN8O5 — CID 71585691

IUPACN-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@]1(C)CCCCNC(=O)[C@@H](c2ccc(F)cc2)NC(=O)C2(CCCC2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C31H47FN8O5/c1-19(2)24(41)39-30(3)14-6-7-17-35-26(43)23(20-10-12-21(32)13-11-20)38-28(45)31(15-4-5-16-31)40-25(42)22(37-27(30)44)9-8-18-36-29(33)34/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,35,43)(H,37,44)(H,38,45)(H,39,41)(H,40,42)(H4,33,34,36)/t22-,23+,30+/m0/s1
InChIKeyMWXOQRCBXFKYFH-DDFCPOBKSA-N
MW630.77 g/mol
LogP0.78
Rot. Bonds7

About N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide

N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide (PubChem CID 71585691) has the molecular formula C31H47FN8O5 and a molecular weight of 630.77 g/mol. Its IUPAC name is N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide
PubChem CID71585691
Molecular FormulaC31H47FN8O5
Molecular Weight630.77 g/mol
Exact Mass630.37
IUPAC NameN-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@]1(C)CCCCNC(=O)[C@@H](c2ccc(F)cc2)NC(=O)C2(CCCC2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C31H47FN8O5/c1-19(2)24(41)39-30(3)14-6-7-17-35-26(43)23(20-10-12-21(32)13-11-20)38-28(45)31(15-4-5-16-31)40-25(42)22(37-27(30)44)9-8-18-36-29(33)34/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,35,43)(H,37,44)(H,38,45)(H,39,41)(H,40,42)(H4,33,34,36)/t22-,23+,30+/m0/s1
InChIKeyMWXOQRCBXFKYFH-DDFCPOBKSA-N
XLogP0.78
TPSA209.90 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 50.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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 N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide?
The IUPAC name of N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide (CID 71585691) is N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide?
The canonical SMILES for N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide is CC(C)C(=O)N[C@]1(C)CCCCNC(=O)[C@@H](c2ccc(F)cc2)NC(=O)C2(CCCC2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide?
The InChIKey is MWXOQRCBXFKYFH-DDFCPOBKSA-N. The full InChI is InChI=1S/C31H47FN8O5/c1-19(2)24(41)39-30(3)14-6-7-17-35-26(43)23(20-10-12-21(32)13-11-20)38-28(45)31(15-4-5-16-31)40-25(42)22(37-27(30)44)9-8-18-36-29(33)34/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,35,43)(H,37,44)(H,38,45)(H,39,41)(H,40,42)(H4,33,34,36)/t22-,23+,30+/m0/s1.
What are the key properties of N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide?
N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide has a molecular weight of 630.77 g/mol, XLogP of 0.78, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-18-(4-fluorophenyl)-11-methyl-7,10,17,20-tetraoxo-6,9,16,19-tetrazaspiro[4.15]icosan-11-yl]-2-methylpropanamide is sourced from PubChem (CID 71585691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).