2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid)

C137H165N25O22S — CID 163772015

IUPAC2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid)
SMILESC=S(=O)=C1C(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)=Nc2ccccc21.CC(=O)c1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.CCc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C28H33N5O5.C28H35N5O4.C27H31N5O5S.2C27H33N5O4/c1-17(34)24-20-9-3-4-10-21(20)32-25(24)27(36)33-22(28(37)38)14-16-29-23(35)11-5-2-8-19-13-12-18-7-6-15-30-26(18)31-19;1-2-20-21-10-4-5-11-22(21)32-25(20)27(35)33-23(28(36)37)15-17-29-24(34)12-6-3-9-19-14-13-18-8-7-16-30-26(18)31-19;1-38(37)24-19-9-3-4-10-20(19)31-23(24)26(34)32-21(27(35)36)14-16-28-22(33)11-5-2-8-18-13-12-17-7-6-15-29-25(17)30-18;2*1-17-20-9-3-4-10-21(20)31-24(17)26(34)32-22(27(35)36)14-16-28-23(33)11-5-2-8-19-13-12-18-7-6-15-29-25(18)30-19/h3-4,9-10,12-13,22,32H,2,5-8,11,14-16H2,1H3,(H,29,35)(H,30,31)(H,33,36)(H,37,38);4-5,10-11,13-14,23,32H,2-3,6-9,12,15-17H2,1H3,(H,29,34)(H,30,31)(H,33,35)(H,36,37);3-4,9-10,12-13,21H,1-2,5-8,11,14-16H2,(H,28,33)(H,29,30)(H,32,34)(H,35,36);2*3-4,9-10,12-13,22,31H,2,5-8,11,14-16H2,1H3,(H,28,33)(H,29,30)(H,32,34)(H,35,36)
InChIKeyMHFZXDJSLPABCA-UHFFFAOYSA-N
MW2546.05 g/mol
LogP15.19
Rot. Bonds57

About 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid)

2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid) (PubChem CID 163772015) has the molecular formula C137H165N25O22S and a molecular weight of 2546.05 g/mol. Its IUPAC name is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid).

Molecular Properties

Compound Name2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid)
PubChem CID163772015
Molecular FormulaC137H165N25O22S
Molecular Weight2546.05 g/mol
Exact Mass2544.23
IUPAC Name2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid)
SMILESC=S(=O)=C1C(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)=Nc2ccccc21.CC(=O)c1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.CCc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C28H33N5O5.C28H35N5O4.C27H31N5O5S.2C27H33N5O4/c1-17(34)24-20-9-3-4-10-21(20)32-25(24)27(36)33-22(28(37)38)14-16-29-23(35)11-5-2-8-19-13-12-18-7-6-15-30-26(18)31-19;1-2-20-21-10-4-5-11-22(21)32-25(20)27(35)33-23(28(36)37)15-17-29-24(34)12-6-3-9-19-14-13-18-8-7-16-30-26(18)31-19;1-38(37)24-19-9-3-4-10-20(19)31-23(24)26(34)32-21(27(35)36)14-16-28-22(33)11-5-2-8-18-13-12-17-7-6-15-29-25(17)30-18;2*1-17-20-9-3-4-10-21(20)31-24(17)26(34)32-22(27(35)36)14-16-28-23(33)11-5-2-8-19-13-12-18-7-6-15-29-25(18)30-19/h3-4,9-10,12-13,22,32H,2,5-8,11,14-16H2,1H3,(H,29,35)(H,30,31)(H,33,36)(H,37,38);4-5,10-11,13-14,23,32H,2-3,6-9,12,15-17H2,1H3,(H,29,34)(H,30,31)(H,33,35)(H,36,37);3-4,9-10,12-13,21H,1-2,5-8,11,14-16H2,(H,28,33)(H,29,30)(H,32,34)(H,35,36);2*3-4,9-10,12-13,22,31H,2,5-8,11,14-16H2,1H3,(H,28,33)(H,29,30)(H,32,34)(H,35,36)
InChIKeyMHFZXDJSLPABCA-UHFFFAOYSA-N
XLogP15.19
TPSA711.76 Ų
H-Bond Donors24
H-Bond Acceptors28
Rotatable Bonds57
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002546.05
LogP ≤ 515.19
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid)?
The IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid) (CID 163772015) is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid).
What is the SMILES notation for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid)?
The canonical SMILES for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid) is C=S(=O)=C1C(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)=Nc2ccccc21.CC(=O)c1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.CCc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CCNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid)?
The InChIKey is MHFZXDJSLPABCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5.C28H35N5O4.C27H31N5O5S.2C27H33N5O4/c1-17(34)24-20-9-3-4-10-21(20)32-25(24)27(36)33-22(28(37)38)14-16-29-23(35)11-5-2-8-19-13-12-18-7-6-15-30-26(18)31-19;1-2-20-21-10-4-5-11-22(21)32-25(20)27(35)33-23(28(36)37)15-17-29-24(34)12-6-3-9-19-14-13-18-8-7-16-30-26(18)31-19;1-38(37)24-19-9-3-4-10-20(19)31-23(24)26(34)32-21(27(35)36)14-16-28-22(33)11-5-2-8-18-13-12-17-7-6-15-29-25(17)30-18;2*1-17-20-9-3-4-10-21(20)31-24(17)26(34)32-22(27(35)36)14-16-28-23(33)11-5-2-8-19-13-12-18-7-6-15-29-25(18)30-19/h3-4,9-10,12-13,22,32H,2,5-8,11,14-16H2,1H3,(H,29,35)(H,30,31)(H,33,36)(H,37,38);4-5,10-11,13-14,23,32H,2-3,6-9,12,15-17H2,1H3,(H,29,34)(H,30,31)(H,33,35)(H,36,37);3-4,9-10,12-13,21H,1-2,5-8,11,14-16H2,(H,28,33)(H,29,30)(H,32,34)(H,35,36);2*3-4,9-10,12-13,22,31H,2,5-8,11,14-16H2,1H3,(H,28,33)(H,29,30)(H,32,34)(H,35,36).
What are the key properties of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid)?
2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid) has a molecular weight of 2546.05 g/mol, XLogP of 15.19, 57 rotatable bonds, 24 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[(3-ethyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid;bis(2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid) is sourced from PubChem (CID 163772015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).