[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate

C25H33N3O6 — CID 137361708

IUPAC[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(C)=O
InChIInChI=1S/C25H33N3O6/c1-4-6-8-13-20(21(5-2)28(17-29)34-18(3)30)24(31)26-16-27-25(32)23-15-14-22(33-23)19-11-9-7-10-12-19/h7,9-12,14-15,17,20-21H,4-6,8,13,16H2,1-3H3,(H,26,31)(H,27,32)/t20?,21-/m1/s1
InChIKeyYBHVNUFMGQWIPR-BPGUCPLFSA-N
MW471.55 g/mol
LogP3.66
Rot. Bonds14

About [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate

[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate (PubChem CID 137361708) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate.

Molecular Properties

Compound Name[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate
PubChem CID137361708
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(C)=O
InChIInChI=1S/C25H33N3O6/c1-4-6-8-13-20(21(5-2)28(17-29)34-18(3)30)24(31)26-16-27-25(32)23-15-14-22(33-23)19-11-9-7-10-12-19/h7,9-12,14-15,17,20-21H,4-6,8,13,16H2,1-3H3,(H,26,31)(H,27,32)/t20?,21-/m1/s1
InChIKeyYBHVNUFMGQWIPR-BPGUCPLFSA-N
XLogP3.66
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[formyl-[4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] 2-phenylacetate
CID 145228265
2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225746
methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
CID 118225732
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
[[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid
CID 137361436
2-[[4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]pentanedioic acid
CID 118226290
2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid
CID 123988645
acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate
CID 144883814
methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate
CID 118226058
[3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 137361239

Frequently Asked Questions

What is the IUPAC name of [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate?
The IUPAC name of [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate (CID 137361708) is [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate.
What is the SMILES notation for [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate?
The canonical SMILES for [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(C)=O.
What is the InChIKey of [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate?
The InChIKey is YBHVNUFMGQWIPR-BPGUCPLFSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-4-6-8-13-20(21(5-2)28(17-29)34-18(3)30)24(31)26-16-27-25(32)23-15-14-22(33-23)19-11-9-7-10-12-19/h7,9-12,14-15,17,20-21H,4-6,8,13,16H2,1-3H3,(H,26,31)(H,27,32)/t20?,21-/m1/s1.
What are the key properties of [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate?
[formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate has a molecular weight of 471.55 g/mol, XLogP of 3.66, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [formyl-[(3R)-4-[[(5-phenylfuran-2-carbonyl)amino]methylcarbamoyl]nonan-3-yl]amino] acetate is sourced from PubChem (CID 137361708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).