(3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C29H27F4N3O7 — CID 10210929

IUPAC(3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)NCc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H27F4N3O7/c1-14(2)25(36-29(42)28(41)34-12-16-8-5-7-15-6-3-4-9-17(15)16)27(40)35-20(11-22(38)39)21(37)13-43-26-23(32)18(30)10-19(31)24(26)33/h3-10,14,20,25H,11-13H2,1-2H3,(H,34,41)(H,35,40)(H,36,42)(H,38,39)/t20-,25-/m0/s1
InChIKeyQBECUNYDIMMBJO-CPJSRVTESA-N
MW605.54 g/mol
LogP2.76
Rot. Bonds12

About (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 10210929) has the molecular formula C29H27F4N3O7 and a molecular weight of 605.54 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID10210929
Molecular FormulaC29H27F4N3O7
Molecular Weight605.54 g/mol
Exact Mass605.18
IUPAC Name(3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)NCc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H27F4N3O7/c1-14(2)25(36-29(42)28(41)34-12-16-8-5-7-15-6-3-4-9-17(15)16)27(40)35-20(11-22(38)39)21(37)13-43-26-23(32)18(30)10-19(31)24(26)33/h3-10,14,20,25H,11-13H2,1-2H3,(H,34,41)(H,35,40)(H,36,42)(H,38,39)/t20-,25-/m0/s1
InChIKeyQBECUNYDIMMBJO-CPJSRVTESA-N
XLogP2.76
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.54
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 10210929) is (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)C(=O)NCc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is QBECUNYDIMMBJO-CPJSRVTESA-N. The full InChI is InChI=1S/C29H27F4N3O7/c1-14(2)25(36-29(42)28(41)34-12-16-8-5-7-15-6-3-4-9-17(15)16)27(40)35-20(11-22(38)39)21(37)13-43-26-23(32)18(30)10-19(31)24(26)33/h3-10,14,20,25H,11-13H2,1-2H3,(H,34,41)(H,35,40)(H,36,42)(H,38,39)/t20-,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 605.54 g/mol, XLogP of 2.76, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-3-methyl-2-[[2-(naphthalen-1-ylmethylamino)-2-oxoacetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 10210929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).