(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial

C41H62N12O8 — CID 159059889

IUPAC(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial
SMILESCN1CC(C(N)=O)NC(=O)[C@@H]1CCCN=C(N)N.CNC(=O)C1CN(C)[C@@H](CCC/N=C(\C)N)C(=O)N1.CNC(=O)OCC1c2ccccc2-c2ccccc21.O=CCC=O
InChIInChI=1S/C16H15NO2.C12H23N5O2.C10H20N6O2.C3H4O2/c1-17-16(18)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;1-8(13)15-6-4-5-10-12(19)16-9(7-17(10)3)11(18)14-2;1-16-5-6(8(11)17)15-9(18)7(16)3-2-4-14-10(12)13;4-2-1-3-5/h2-9,15H,10H2,1H3,(H,17,18);9-10H,4-7H2,1-3H3,(H2,13,15)(H,14,18)(H,16,19);6-7H,2-5H2,1H3,(H2,11,17)(H,15,18)(H4,12,13,14);2-3H,1H2/t;9?,10-;6?,7-;/m.00./s1
InChIKeyJYIFCECEZAVVNC-HOWOWQBGSA-N
MW851.02 g/mol
LogP-1.06
Rot. Bonds14

About (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial

(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial (PubChem CID 159059889) has the molecular formula C41H62N12O8 and a molecular weight of 851.02 g/mol. Its IUPAC name is (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial.

Molecular Properties

Compound Name(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial
PubChem CID159059889
Molecular FormulaC41H62N12O8
Molecular Weight851.02 g/mol
Exact Mass850.48
IUPAC Name(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial
SMILESCN1CC(C(N)=O)NC(=O)[C@@H]1CCCN=C(N)N.CNC(=O)C1CN(C)[C@@H](CCC/N=C(\C)N)C(=O)N1.CNC(=O)OCC1c2ccccc2-c2ccccc21.O=CCC=O
InChIInChI=1S/C16H15NO2.C12H23N5O2.C10H20N6O2.C3H4O2/c1-17-16(18)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;1-8(13)15-6-4-5-10-12(19)16-9(7-17(10)3)11(18)14-2;1-16-5-6(8(11)17)15-9(18)7(16)3-2-4-14-10(12)13;4-2-1-3-5/h2-9,15H,10H2,1H3,(H,17,18);9-10H,4-7H2,1-3H3,(H2,13,15)(H,14,18)(H,16,19);6-7H,2-5H2,1H3,(H2,11,17)(H,15,18)(H4,12,13,14);2-3H,1H2/t;9?,10-;6?,7-;/m.00./s1
InChIKeyJYIFCECEZAVVNC-HOWOWQBGSA-N
XLogP-1.06
TPSA312.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 5-1.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial with MolForge

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Related Compounds

(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal
CID 161327298
9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate
CID 58488874
9H-fluoren-9-ylmethyl (2R,5S)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate
CID 58488860
2-[(2S,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-4-methyl-6-oxopiperazin-2-yl]acetic acid
CID 59445953
(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 122173526
4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid;2-propylguanidine
CID 143552679
(2R,5S)-4-cyclopropyl-5-[3-(diaminomethylideneamino)propyl]-N-[6-(methylamino)hexyl]-6-oxopiperazine-2-carboxamide
CID 58488853
9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate
CID 25028243
(2S)-2-amino-5-[[amino-(9H-fluoren-9-ylmethoxycarbonylamino)methylidene]amino]pentanoic acid
CID 40555331
9H-fluoren-9-ylmethyl N-(methylamino)carbamate
CID 10516035
(2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 71433908
(3S,8S,11R,14S)-11-[3-(diaminomethylideneamino)propyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-14-[(5R)-5-methoxycarbonyl-7-oxooct-2-enyl]-2,10,13,16-tetraoxo-1,9,15-triazabicyclo[15.3.0]icosane-8-carboxylic acid
CID 152979549

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial?
The IUPAC name of (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial (CID 159059889) is (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial.
What is the SMILES notation for (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial?
The canonical SMILES for (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial is CN1CC(C(N)=O)NC(=O)[C@@H]1CCCN=C(N)N.CNC(=O)C1CN(C)[C@@H](CCC/N=C(\C)N)C(=O)N1.CNC(=O)OCC1c2ccccc2-c2ccccc21.O=CCC=O.
What is the InChIKey of (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial?
The InChIKey is JYIFCECEZAVVNC-HOWOWQBGSA-N. The full InChI is InChI=1S/C16H15NO2.C12H23N5O2.C10H20N6O2.C3H4O2/c1-17-16(18)19-10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15;1-8(13)15-6-4-5-10-12(19)16-9(7-17(10)3)11(18)14-2;1-16-5-6(8(11)17)15-9(18)7(16)3-2-4-14-10(12)13;4-2-1-3-5/h2-9,15H,10H2,1H3,(H,17,18);9-10H,4-7H2,1-3H3,(H2,13,15)(H,14,18)(H,16,19);6-7H,2-5H2,1H3,(H2,11,17)(H,15,18)(H4,12,13,14);2-3H,1H2/t;9?,10-;6?,7-;/m.00./s1.
What are the key properties of (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial?
(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial has a molecular weight of 851.02 g/mol, XLogP of -1.06, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial is sourced from PubChem (CID 159059889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).