(2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C31H35F2N5O3S — CID 139463593

IUPAC(2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C31H35F2N5O3S/c32-22-18-23(33)20-25(19-22)41-17-16-38(14-4-3-7-24-11-10-21-6-5-13-34-29(21)35-24)15-12-27(30(39)40)37-31-36-26-8-1-2-9-28(26)42-31/h1-2,8-11,18-20,27H,3-7,12-17H2,(H,34,35)(H,36,37)(H,39,40)/t27-/m0/s1
InChIKeyRTMSHXQPAVRETH-MHZLTWQESA-N
MW595.72 g/mol
LogP5.99
Rot. Bonds15

About (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463593) has the molecular formula C31H35F2N5O3S and a molecular weight of 595.72 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463593
Molecular FormulaC31H35F2N5O3S
Molecular Weight595.72 g/mol
Exact Mass595.24
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C31H35F2N5O3S/c32-22-18-23(33)20-25(19-22)41-17-16-38(14-4-3-7-24-11-10-21-6-5-13-34-29(21)35-24)15-12-27(30(39)40)37-31-36-26-8-1-2-9-28(26)42-31/h1-2,8-11,18-20,27H,3-7,12-17H2,(H,34,35)(H,36,37)(H,39,40)/t27-/m0/s1
InChIKeyRTMSHXQPAVRETH-MHZLTWQESA-N
XLogP5.99
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463593) is (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is RTMSHXQPAVRETH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35F2N5O3S/c32-22-18-23(33)20-25(19-22)41-17-16-38(14-4-3-7-24-11-10-21-6-5-13-34-29(21)35-24)15-12-27(30(39)40)37-31-36-26-8-1-2-9-28(26)42-31/h1-2,8-11,18-20,27H,3-7,12-17H2,(H,34,35)(H,36,37)(H,39,40)/t27-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 595.72 g/mol, XLogP of 5.99, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylamino)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).