(2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid

C70H86N12O10 — CID 146608357

About (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid

(2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146608357) has the molecular formula C70H86N12O10 and a molecular weight of 1255.53 g/mol. Its IUPAC name is (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146608357
• Molecular Formula: C70H86N12O10
• Molecular Weight: 1255.53 g/mol
• Exact Mass: 1254.66
• IUPAC Name: (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCC(C(=O)N2CCC(Cc3ccc4c(n3)N(c3cccc([C@H](C(=O)Oc5cccc([C@@H](C(=O)O)N6CC[C@@H](C(=O)NCCCc7ccc8c(n7)NCCC8)C6)c5)N5CC[C@@H](C(=O)NCCCc6ccc7c(n6)NCCC7)C5)c3)CCC4)CC2)CC1=O
• InChI: InChI=1S/C70H86N12O10/c83-59-41-51(25-35-79(59)44-60(84)85)68(88)78-33-23-45(24-34-78)38-56-22-19-48-12-7-32-82(65(48)77-56)57-15-1-8-49(39-57)62(81-37-27-53(43-81)67(87)74-31-6-14-55-21-18-47-11-4-29-72-64(47)76-55)70(91)92-58-16-2-9-50(40-58)61(69(89)90)80-36-26-52(42-80)66(86)73-30-5-13-54-20-17-46-10-3-28-71-63(46)75-54/h1-2,8-9,15-22,39-40,45,51-53,61-62H,3-7,10-14,23-38,41-44H2,(H,71,75)(H,72,76)(H,73,86)(H,74,87)(H,84,85)(H,89,90)/t51?,52-,53-,61+,62-/m1/s1
• InChIKey: SIECHYRHGWUGCJ-STHXSYOKSA-N
• XLogP: 6.69
• TPSA: 272.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1255.53
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid (CID 146608357) is (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid is O=C(O)CN1CCC(C(=O)N2CCC(Cc3ccc4c(n3)N(c3cccc([C@H](C(=O)Oc5cccc([C@@H](C(=O)O)N6CC[C@@H](C(=O)NCCCc7ccc8c(n7)NCCC8)C6)c5)N5CC[C@@H](C(=O)NCCCc6ccc7c(n6)NCCC7)C5)c3)CCC4)CC2)CC1=O.

What is the InChIKey of (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is SIECHYRHGWUGCJ-STHXSYOKSA-N. The full InChI is InChI=1S/C70H86N12O10/c83-59-41-51(25-35-79(59)44-60(84)85)68(88)78-33-23-45(24-34-78)38-56-22-19-48-12-7-32-82(65(48)77-56)57-15-1-8-49(39-57)62(81-37-27-53(43-81)67(87)74-31-6-14-55-21-18-47-11-4-29-72-64(47)76-55)70(91)92-58-16-2-9-50(40-58)61(69(89)90)80-36-26-52(42-80)66(86)73-30-5-13-54-20-17-46-10-3-28-71-63(46)75-54/h1-2,8-9,15-22,39-40,45,51-53,61-62H,3-7,10-14,23-38,41-44H2,(H,71,75)(H,72,76)(H,73,86)(H,74,87)(H,84,85)(H,89,90)/t51?,52-,53-,61+,62-/m1/s1.

What are the key properties of (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid?

(2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 1255.53 g/mol, XLogP of 6.69, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(2R)-2-[3-[7-[[1-[1-(carboxymethyl)-2-oxopiperidine-4-carbonyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetyl]oxyphenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146608357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).