2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane

C38H72N8O5 — CID 178158452

IUPAC2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane
SMILESC=NN/C(=N\NC)c1cc(C)cc(CNC(=O)CCC(C(=O)O)N(CCC)CCN(CCC)CC(=O)O)c1.CCCCCC(C)CC.CCNC
InChIInChI=1S/C26H43N7O5.C9H20.C3H9N/c1-6-10-32(18-24(35)36)12-13-33(11-7-2)22(26(37)38)8-9-23(34)29-17-20-14-19(3)15-21(16-20)25(30-27-4)31-28-5;1-4-6-7-8-9(3)5-2;1-3-4-2/h14-16,22,28H,4,6-13,17-18H2,1-3,5H3,(H,29,34)(H,30,31)(H,35,36)(H,37,38);9H,4-8H2,1-3H3;4H,3H2,1-2H3
InChIKeyBABHOUODBBULOS-UHFFFAOYSA-N
MW721.05 g/mol
LogP5.28
Rot. Bonds25

About 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane

2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane (PubChem CID 178158452) has the molecular formula C38H72N8O5 and a molecular weight of 721.05 g/mol. Its IUPAC name is 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane.

Molecular Properties

Compound Name2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane
PubChem CID178158452
Molecular FormulaC38H72N8O5
Molecular Weight721.05 g/mol
Exact Mass720.56
IUPAC Name2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane
SMILESC=NN/C(=N\NC)c1cc(C)cc(CNC(=O)CCC(C(=O)O)N(CCC)CCN(CCC)CC(=O)O)c1.CCCCCC(C)CC.CCNC
InChIInChI=1S/C26H43N7O5.C9H20.C3H9N/c1-6-10-32(18-24(35)36)12-13-33(11-7-2)22(26(37)38)8-9-23(34)29-17-20-14-19(3)15-21(16-20)25(30-27-4)31-28-5;1-4-6-7-8-9(3)5-2;1-3-4-2/h14-16,22,28H,4,6-13,17-18H2,1-3,5H3,(H,29,34)(H,30,31)(H,35,36)(H,37,38);9H,4-8H2,1-3H3;4H,3H2,1-2H3
InChIKeyBABHOUODBBULOS-UHFFFAOYSA-N
XLogP5.28
TPSA170.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.05
LogP ≤ 55.28
H-Bond Donors ≤ 56
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-7-[carboxymethyl-[2-[2-[carboxymethyl(propyl)amino]ethyl-[2-[[3-methyl-5-(N-methylidenecarbamimidoyl)phenyl]methylamino]-2-oxoethyl]amino]ethyl]amino]-5-methylheptanoic acid
CID 178158455
5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid
CID 178158482
2-[2-[[2-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methylamino]-2-oxoethyl]-propylamino]ethyl-propylamino]acetic acid;ethane;3-methyloctane;propane
CID 178158614
CID 168960736
CID 168960736
(2R)-6-(butanoylamino)-2-(dipropylamino)hexanoic acid
CID 58100811
2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145374588
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 59981282
5-[[(5S)-6-[[(5R)-6-(aminomethylamino)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
CID 59981270
3-(dipropylamino)-N-[(4-methylphenyl)methyl]propanamide
CID 109019798
5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid
CID 171783077
CID 174027742
CID 174027742
2-[propyl(undecyl)amino]acetic acid
CID 146831092

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane?
The IUPAC name of 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane (CID 178158452) is 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane.
What is the SMILES notation for 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane?
The canonical SMILES for 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane is C=NN/C(=N\NC)c1cc(C)cc(CNC(=O)CCC(C(=O)O)N(CCC)CCN(CCC)CC(=O)O)c1.CCCCCC(C)CC.CCNC.
What is the InChIKey of 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane?
The InChIKey is BABHOUODBBULOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O5.C9H20.C3H9N/c1-6-10-32(18-24(35)36)12-13-33(11-7-2)22(26(37)38)8-9-23(34)29-17-20-14-19(3)15-21(16-20)25(30-27-4)31-28-5;1-4-6-7-8-9(3)5-2;1-3-4-2/h14-16,22,28H,4,6-13,17-18H2,1-3,5H3,(H,29,34)(H,30,31)(H,35,36)(H,37,38);9H,4-8H2,1-3H3;4H,3H2,1-2H3.
What are the key properties of 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane?
2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane has a molecular weight of 721.05 g/mol, XLogP of 5.28, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane is sourced from PubChem (CID 178158452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).