N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide

C29H44N8O5 — CID 142475047

IUPACN-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@]1(C)CCNC(=O)[C@@H](c2ccccc2)NC(=O)C2(CCCC2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C29H44N8O5/c1-18(2)22(38)36-28(3)15-17-32-24(40)21(19-10-5-4-6-11-19)35-26(42)29(13-7-8-14-29)37-23(39)20(34-25(28)41)12-9-16-33-27(30)31/h4-6,10-11,18,20-21H,7-9,12-17H2,1-3H3,(H,32,40)(H,34,41)(H,35,42)(H,36,38)(H,37,39)(H4,30,31,33)/t20-,21+,28+/m0/s1
InChIKeyKIMHEXRUVHTANH-BALWLHIASA-N
MW584.72 g/mol
LogP-0.14
Rot. Bonds7

About N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide

N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide (PubChem CID 142475047) has the molecular formula C29H44N8O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide
PubChem CID142475047
Molecular FormulaC29H44N8O5
Molecular Weight584.72 g/mol
Exact Mass584.34
IUPAC NameN-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@]1(C)CCNC(=O)[C@@H](c2ccccc2)NC(=O)C2(CCCC2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C29H44N8O5/c1-18(2)22(38)36-28(3)15-17-32-24(40)21(19-10-5-4-6-11-19)35-26(42)29(13-7-8-14-29)37-23(39)20(34-25(28)41)12-9-16-33-27(30)31/h4-6,10-11,18,20-21H,7-9,12-17H2,1-3H3,(H,32,40)(H,34,41)(H,35,42)(H,36,38)(H,37,39)(H4,30,31,33)/t20-,21+,28+/m0/s1
InChIKeyKIMHEXRUVHTANH-BALWLHIASA-N
XLogP-0.14
TPSA209.90 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 5-0.14
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,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide?
The IUPAC name of N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide (CID 142475047) is N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide?
The canonical SMILES for N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide is CC(C)C(=O)N[C@]1(C)CCNC(=O)[C@@H](c2ccccc2)NC(=O)C2(CCCC2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide?
The InChIKey is KIMHEXRUVHTANH-BALWLHIASA-N. The full InChI is InChI=1S/C29H44N8O5/c1-18(2)22(38)36-28(3)15-17-32-24(40)21(19-10-5-4-6-11-19)35-26(42)29(13-7-8-14-29)37-23(39)20(34-25(28)41)12-9-16-33-27(30)31/h4-6,10-11,18,20-21H,7-9,12-17H2,1-3H3,(H,32,40)(H,34,41)(H,35,42)(H,36,38)(H,37,39)(H4,30,31,33)/t20-,21+,28+/m0/s1.
What are the key properties of N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide?
N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide has a molecular weight of 584.72 g/mol, XLogP of -0.14, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,11R,16R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-7,10,15,18-tetraoxo-16-phenyl-6,9,14,17-tetrazaspiro[4.13]octadecan-11-yl]-2-methylpropanamide is sourced from PubChem (CID 142475047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).