N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide

C29H46N8O5 — CID 135381601

IUPACN-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
SMILESCCC(N=C(N)N)[C@H]1NC(=O)[C@@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@H](c2ccccc2)NC(=O)[C@@H](CC)NC1=O
InChIInChI=1S/C29H46N8O5/c1-6-19(34-28(30)31)22-26(41)33-20(7-2)24(39)35-21(18-13-9-8-10-14-18)25(40)32-16-12-11-15-29(5,27(42)36-22)37-23(38)17(3)4/h8-10,13-14,17,19-22H,6-7,11-12,15-16H2,1-5H3,(H,32,40)(H,33,41)(H,35,39)(H,36,42)(H,37,38)(H4,30,31,34)/t19?,20-,21+,22-,29+/m1/s1
InChIKeyGNYKJNDJMOFVEP-BZWXTBGWSA-N
MW586.74 g/mol
LogP0.11
Rot. Bonds7

About N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide

N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide (PubChem CID 135381601) has the molecular formula C29H46N8O5 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
PubChem CID135381601
Molecular FormulaC29H46N8O5
Molecular Weight586.74 g/mol
Exact Mass586.36
IUPAC NameN-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
SMILESCCC(N=C(N)N)[C@H]1NC(=O)[C@@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@H](c2ccccc2)NC(=O)[C@@H](CC)NC1=O
InChIInChI=1S/C29H46N8O5/c1-6-19(34-28(30)31)22-26(41)33-20(7-2)24(39)35-21(18-13-9-8-10-14-18)25(40)32-16-12-11-15-29(5,27(42)36-22)37-23(38)17(3)4/h8-10,13-14,17,19-22H,6-7,11-12,15-16H2,1-5H3,(H,32,40)(H,33,41)(H,35,39)(H,36,42)(H,37,38)(H4,30,31,34)/t19?,20-,21+,22-,29+/m1/s1
InChIKeyGNYKJNDJMOFVEP-BZWXTBGWSA-N
XLogP0.11
TPSA209.90 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 50.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide?
The IUPAC name of N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide (CID 135381601) is N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide is CCC(N=C(N)N)[C@H]1NC(=O)[C@@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@H](c2ccccc2)NC(=O)[C@@H](CC)NC1=O.
What is the InChIKey of N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide?
The InChIKey is GNYKJNDJMOFVEP-BZWXTBGWSA-N. The full InChI is InChI=1S/C29H46N8O5/c1-6-19(34-28(30)31)22-26(41)33-20(7-2)24(39)35-21(18-13-9-8-10-14-18)25(40)32-16-12-11-15-29(5,27(42)36-22)37-23(38)17(3)4/h8-10,13-14,17,19-22H,6-7,11-12,15-16H2,1-5H3,(H,32,40)(H,33,41)(H,35,39)(H,36,42)(H,37,38)(H4,30,31,34)/t19?,20-,21+,22-,29+/m1/s1.
What are the key properties of N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide?
N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide has a molecular weight of 586.74 g/mol, XLogP of 0.11, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R,9R,12S)-9-[1-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide is sourced from PubChem (CID 135381601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).