2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid

C31H35N5O6 — CID 163605365

IUPAC2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid
SMILESC/N=C(\NC)NCCC[C@@H](N)C(=O)NCc1c(O)c(C)cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=O)cc-3oc12
InChIInChI=1S/C31H35N5O6/c1-16-12-20-25(14-24(16)37)42-28-21(26(20)18-8-5-6-9-19(18)30(40)41)13-17(2)27(38)22(28)15-36-29(39)23(32)10-7-11-35-31(33-3)34-4/h5-6,8-9,12-14,23,38H,7,10-11,15,32H2,1-4H3,(H,36,39)(H,40,41)(H2,33,34,35)/t23-/m1/s1
InChIKeyIPMKJNWKTLIFCP-HSZRJFAPSA-N
MW573.65 g/mol
LogP3.10
Rot. Bonds9

About 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid

2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 163605365) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid
PubChem CID163605365
Molecular FormulaC31H35N5O6
Molecular Weight573.65 g/mol
Exact Mass573.26
IUPAC Name2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid
SMILESC/N=C(\NC)NCCC[C@@H](N)C(=O)NCc1c(O)c(C)cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=O)cc-3oc12
InChIInChI=1S/C31H35N5O6/c1-16-12-20-25(14-24(16)37)42-28-21(26(20)18-8-5-6-9-19(18)30(40)41)13-17(2)27(38)22(28)15-36-29(39)23(32)10-7-11-35-31(33-3)34-4/h5-6,8-9,12-14,23,38H,7,10-11,15,32H2,1-4H3,(H,36,39)(H,40,41)(H2,33,34,35)/t23-/m1/s1
InChIKeyIPMKJNWKTLIFCP-HSZRJFAPSA-N
XLogP3.10
TPSA179.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid (CID 163605365) is 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid is C/N=C(\NC)NCCC[C@@H](N)C(=O)NCc1c(O)c(C)cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=O)cc-3oc12.
What is the InChIKey of 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is IPMKJNWKTLIFCP-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-16-12-20-25(14-24(16)37)42-28-21(26(20)18-8-5-6-9-19(18)30(40)41)13-17(2)27(38)22(28)15-36-29(39)23(32)10-7-11-35-31(33-3)34-4/h5-6,8-9,12-14,23,38H,7,10-11,15,32H2,1-4H3,(H,36,39)(H,40,41)(H2,33,34,35)/t23-/m1/s1.
What are the key properties of 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid?
2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 573.65 g/mol, XLogP of 3.10, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(2R)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]amino]methyl]-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 163605365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).