(2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid

C54H66F2N8O4 — CID 146431538

IUPAC(2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid
SMILESO=C(O)[C@H](c1cc(C(CCCc2ccc3c(n2)NCCC3)C[C@@]2(F)CCN([C@@H](C(=O)O)c3cccnc3C3CC3)C2)cnc1C1CC1)N1CC[C@]2(F)C(CCCCc3ccc4c(n3)NCCC4)C12
InChIInChI=1S/C54H66F2N8O4/c55-53(22-27-63(32-53)46(51(65)66)41-12-6-24-57-44(41)33-14-15-33)30-37(7-3-11-40-21-19-36-9-5-26-59-50(36)62-40)38-29-42(45(60-31-38)34-16-17-34)47(52(67)68)64-28-23-54(56)43(48(54)64)13-2-1-10-39-20-18-35-8-4-25-58-49(35)61-39/h6,12,18-21,24,29,31,33-34,37,43,46-48H,1-5,7-11,13-17,22-23,25-28,30,32H2,(H,58,61)(H,59,62)(H,65,66)(H,67,68)/t37?,43?,46-,47+,48?,53+,54+/m1/s1
InChIKeyIXYCZYDNZITZJU-LNVBRRFFSA-N
MW929.17 g/mol
LogP9.43
Rot. Bonds20

About (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid

(2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid (PubChem CID 146431538) has the molecular formula C54H66F2N8O4 and a molecular weight of 929.17 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid
PubChem CID146431538
Molecular FormulaC54H66F2N8O4
Molecular Weight929.17 g/mol
Exact Mass928.52
IUPAC Name(2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid
SMILESO=C(O)[C@H](c1cc(C(CCCc2ccc3c(n2)NCCC3)C[C@@]2(F)CCN([C@@H](C(=O)O)c3cccnc3C3CC3)C2)cnc1C1CC1)N1CC[C@]2(F)C(CCCCc3ccc4c(n3)NCCC4)C12
InChIInChI=1S/C54H66F2N8O4/c55-53(22-27-63(32-53)46(51(65)66)41-12-6-24-57-44(41)33-14-15-33)30-37(7-3-11-40-21-19-36-9-5-26-59-50(36)62-40)38-29-42(45(60-31-38)34-16-17-34)47(52(67)68)64-28-23-54(56)43(48(54)64)13-2-1-10-39-20-18-35-8-4-25-58-49(35)61-39/h6,12,18-21,24,29,31,33-34,37,43,46-48H,1-5,7-11,13-17,22-23,25-28,30,32H2,(H,58,61)(H,59,62)(H,65,66)(H,67,68)/t37?,43?,46-,47+,48?,53+,54+/m1/s1
InChIKeyIXYCZYDNZITZJU-LNVBRRFFSA-N
XLogP9.43
TPSA156.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.17
LogP ≤ 59.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid?
The IUPAC name of (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid (CID 146431538) is (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid?
The canonical SMILES for (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid is O=C(O)[C@H](c1cc(C(CCCc2ccc3c(n2)NCCC3)C[C@@]2(F)CCN([C@@H](C(=O)O)c3cccnc3C3CC3)C2)cnc1C1CC1)N1CC[C@]2(F)C(CCCCc3ccc4c(n3)NCCC4)C12.
What is the InChIKey of (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid?
The InChIKey is IXYCZYDNZITZJU-LNVBRRFFSA-N. The full InChI is InChI=1S/C54H66F2N8O4/c55-53(22-27-63(32-53)46(51(65)66)41-12-6-24-57-44(41)33-14-15-33)30-37(7-3-11-40-21-19-36-9-5-26-59-50(36)62-40)38-29-42(45(60-31-38)34-16-17-34)47(52(67)68)64-28-23-54(56)43(48(54)64)13-2-1-10-39-20-18-35-8-4-25-58-49(35)61-39/h6,12,18-21,24,29,31,33-34,37,43,46-48H,1-5,7-11,13-17,22-23,25-28,30,32H2,(H,58,61)(H,59,62)(H,65,66)(H,67,68)/t37?,43?,46-,47+,48?,53+,54+/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid?
(2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid has a molecular weight of 929.17 g/mol, XLogP of 9.43, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-[2-[5-[(S)-carboxy-[(5S)-5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2-azabicyclo[3.1.0]hexan-2-yl]methyl]-6-cyclopropyl-3-pyridinyl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]-3-fluoropyrrolidin-1-yl]-2-(2-cyclopropyl-3-pyridinyl)acetic acid is sourced from PubChem (CID 146431538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).