2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid

C54H70N10O6 — CID 155281712

IUPAC2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid
SMILESO=C(O)C(c1cncnc1OC1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)N(C2CC2c2ncc(C(C(=O)O)N4CC[C@@H](CCCCCc5ccc6c(n5)NCCC6)C4)c(C4CC4)n2)CCC3)C1
InChIInChI=1S/C54H70N10O6/c65-53(66)47(62-25-21-34(31-62)8-2-1-3-11-38-17-15-36-9-6-23-56-49(36)59-38)43-30-57-50(61-46(43)35-13-14-35)42-28-45(42)64-24-7-10-37-16-18-39(60-51(37)64)12-4-5-27-69-41-22-26-63(32-41)48(54(67)68)44-29-55-33-58-52(44)70-40-19-20-40/h15-18,29-30,33-35,40-42,45,47-48H,1-14,19-28,31-32H2,(H,56,59)(H,65,66)(H,67,68)/t34-,41-,42?,45?,47?,48?/m1/s1
InChIKeyDNJCIYSXLDQRSQ-WMWVYREWSA-N
MW955.22 g/mol
LogP7.63
Rot. Bonds23

About 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid

2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid (PubChem CID 155281712) has the molecular formula C54H70N10O6 and a molecular weight of 955.22 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid
PubChem CID155281712
Molecular FormulaC54H70N10O6
Molecular Weight955.22 g/mol
Exact Mass954.55
IUPAC Name2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid
SMILESO=C(O)C(c1cncnc1OC1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)N(C2CC2c2ncc(C(C(=O)O)N4CC[C@@H](CCCCCc5ccc6c(n5)NCCC6)C4)c(C4CC4)n2)CCC3)C1
InChIInChI=1S/C54H70N10O6/c65-53(66)47(62-25-21-34(31-62)8-2-1-3-11-38-17-15-36-9-6-23-56-49(36)59-38)43-30-57-50(61-46(43)35-13-14-35)42-28-45(42)64-24-7-10-37-16-18-39(60-51(37)64)12-4-5-27-69-41-22-26-63(32-41)48(54(67)68)44-29-55-33-58-52(44)70-40-19-20-40/h15-18,29-30,33-35,40-42,45,47-48H,1-14,19-28,31-32H2,(H,56,59)(H,65,66)(H,67,68)/t34-,41-,42?,45?,47?,48?/m1/s1
InChIKeyDNJCIYSXLDQRSQ-WMWVYREWSA-N
XLogP7.63
TPSA192.15 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.22
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid?
The IUPAC name of 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid (CID 155281712) is 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid is O=C(O)C(c1cncnc1OC1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)N(C2CC2c2ncc(C(C(=O)O)N4CC[C@@H](CCCCCc5ccc6c(n5)NCCC6)C4)c(C4CC4)n2)CCC3)C1.
What is the InChIKey of 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid?
The InChIKey is DNJCIYSXLDQRSQ-WMWVYREWSA-N. The full InChI is InChI=1S/C54H70N10O6/c65-53(66)47(62-25-21-34(31-62)8-2-1-3-11-38-17-15-36-9-6-23-56-49(36)59-38)43-30-57-50(61-46(43)35-13-14-35)42-28-45(42)64-24-7-10-37-16-18-39(60-51(37)64)12-4-5-27-69-41-22-26-63(32-41)48(54(67)68)44-29-55-33-58-52(44)70-40-19-20-40/h15-18,29-30,33-35,40-42,45,47-48H,1-14,19-28,31-32H2,(H,56,59)(H,65,66)(H,67,68)/t34-,41-,42?,45?,47?,48?/m1/s1.
What are the key properties of 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid?
2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid has a molecular weight of 955.22 g/mol, XLogP of 7.63, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-[8-[2-[5-[carboxy-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]methyl]-4-cyclopropylpyrimidin-2-yl]cyclopropyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(4-cyclopropyloxypyrimidin-5-yl)acetic acid is sourced from PubChem (CID 155281712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).