(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

C31H50N6O7 — CID 178158455

IUPAC(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
SMILES[H]/N=C(\N=C)c1cc(C)cc(CNC(=O)CN(CCN(CCC)CC(=O)O)CCN(CC[C@H](C)CCCC(=O)O)CC(=O)O)c1
InChIInChI=1S/C31H50N6O7/c1-5-10-35(21-29(41)42)12-14-37(15-13-36(22-30(43)44)11-9-23(2)7-6-8-28(39)40)20-27(38)34-19-25-16-24(3)17-26(18-25)31(32)33-4/h16-18,23,32H,4-15,19-22H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H,43,44)/b32-31-/t23-/m1/s1
InChIKeyDRHPPMUWIYTJFC-FQONUEICSA-N
MW618.78 g/mol
LogP2.40
Rot. Bonds24

About (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

(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 (PubChem CID 178158455) has the molecular formula C31H50N6O7 and a molecular weight of 618.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178158455
Molecular FormulaC31H50N6O7
Molecular Weight618.78 g/mol
Exact Mass618.37
IUPAC Name(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
SMILES[H]/N=C(\N=C)c1cc(C)cc(CNC(=O)CN(CCN(CCC)CC(=O)O)CCN(CC[C@H](C)CCCC(=O)O)CC(=O)O)c1
InChIInChI=1S/C31H50N6O7/c1-5-10-35(21-29(41)42)12-14-37(15-13-36(22-30(43)44)11-9-23(2)7-6-8-28(39)40)20-27(38)34-19-25-16-24(3)17-26(18-25)31(32)33-4/h16-18,23,32H,4-15,19-22H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H,43,44)/b32-31-/t23-/m1/s1
InChIKeyDRHPPMUWIYTJFC-FQONUEICSA-N
XLogP2.40
TPSA186.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\N=C)c1cc(C)cc(CNC(=O)CN(CCN(CCC)CC(=O)O)CCN(CC[C@H](C)CCCC(=O)O)CC(=O)O)c1.
What is the InChIKey of (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?
The InChIKey is DRHPPMUWIYTJFC-FQONUEICSA-N. The full InChI is InChI=1S/C31H50N6O7/c1-5-10-35(21-29(41)42)12-14-37(15-13-36(22-30(43)44)11-9-23(2)7-6-8-28(39)40)20-27(38)34-19-25-16-24(3)17-26(18-25)31(32)33-4/h16-18,23,32H,4-15,19-22H2,1-3H3,(H,34,38)(H,39,40)(H,41,42)(H,43,44)/b32-31-/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.78 g/mol, XLogP of 2.40, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178158455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).