CID 159674630

C73H110FIN16O17V — CID 159674630

IUPAC—
SMILESC.CCCCN=C(N)N.CCCCN=C(N)N.CCOC(=O)CCN1CC(=O)N(Cc2ccc(OCCCN)cc2)c2ccccc2C1=O.FI.O=C(O)CCN1CC(=O)N(Cc2ccc(OCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)c2ccccc2C1=O.[V]
InChIInChI=1S/C38H51N7O12.C24H29N3O5.2C5H13N3.CH4.FI.V/c46-32(23-40-13-15-41(25-35(50)51)17-19-43(27-37(54)55)20-18-42(16-14-40)26-36(52)53)39-11-3-21-57-29-8-6-28(7-9-29)22-45-31-5-2-1-4-30(31)38(56)44(24-33(45)47)12-10-34(48)49;1-2-31-23(29)12-14-26-17-22(28)27(21-7-4-3-6-20(21)24(26)30)16-18-8-10-19(11-9-18)32-15-5-13-25;2*1-2-3-4-8-5(6)7;;1-2;/h1-2,4-9H,3,10-27H2,(H,39,46)(H,48,49)(H,50,51)(H,52,53)(H,54,55);3-4,6-11H,2,5,12-17,25H2,1H3;2*2-4H2,1H3,(H4,6,7,8);1H4;;
InChIKeyMULBBHUAVPWULG-UHFFFAOYSA-N
MW1680.62 g/mol
LogP3.93
Rot. Bonds34

About CID 159674630

CID 159674630 (PubChem CID 159674630) has the molecular formula C73H110FIN16O17V and a molecular weight of 1680.62 g/mol.

Molecular Properties

Compound NameCID 159674630
PubChem CID159674630
Molecular FormulaC73H110FIN16O17V
Molecular Weight1680.62 g/mol
Exact Mass1679.67
IUPAC Name—
SMILESC.CCCCN=C(N)N.CCCCN=C(N)N.CCOC(=O)CCN1CC(=O)N(Cc2ccc(OCCCN)cc2)c2ccccc2C1=O.FI.O=C(O)CCN1CC(=O)N(Cc2ccc(OCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)c2ccccc2C1=O.[V]
InChIInChI=1S/C38H51N7O12.C24H29N3O5.2C5H13N3.CH4.FI.V/c46-32(23-40-13-15-41(25-35(50)51)17-19-43(27-37(54)55)20-18-42(16-14-40)26-36(52)53)39-11-3-21-57-29-8-6-28(7-9-29)22-45-31-5-2-1-4-30(31)38(56)44(24-33(45)47)12-10-34(48)49;1-2-31-23(29)12-14-26-17-22(28)27(21-7-4-3-6-20(21)24(26)30)16-18-8-10-19(11-9-18)32-15-5-13-25;2*1-2-3-4-8-5(6)7;;1-2;/h1-2,4-9H,3,10-27H2,(H,39,46)(H,48,49)(H,50,51)(H,52,53)(H,54,55);3-4,6-11H,2,5,12-17,25H2,1H3;2*2-4H2,1H3,(H4,6,7,8);1H4;;
InChIKeyMULBBHUAVPWULG-UHFFFAOYSA-N
XLogP3.93
TPSA472.08 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.62
LogP ≤ 53.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
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[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
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1-[(4-hydroxyphenyl)methyl]-4-propyl-3H-1,4-benzodiazepine-2,5-dione
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ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
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2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9425239
[2-(hexylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
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1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966340
7-[4-(2-aminoethoxy)phenyl]-4-butanoyl-1-[(4-chlorophenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione
CID 70067108
3-[7-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22905421
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethoxypropyl)acetamide
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2-[4-[2-[[6-[2-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176814365

Frequently Asked Questions

What is the IUPAC name of CID 159674630?
The IUPAC name of CID 159674630 (CID 159674630) is not available.
What is the SMILES notation for CID 159674630?
The canonical SMILES for CID 159674630 is C.CCCCN=C(N)N.CCCCN=C(N)N.CCOC(=O)CCN1CC(=O)N(Cc2ccc(OCCCN)cc2)c2ccccc2C1=O.FI.O=C(O)CCN1CC(=O)N(Cc2ccc(OCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)c2ccccc2C1=O.[V].
What is the InChIKey of CID 159674630?
The InChIKey is MULBBHUAVPWULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N7O12.C24H29N3O5.2C5H13N3.CH4.FI.V/c46-32(23-40-13-15-41(25-35(50)51)17-19-43(27-37(54)55)20-18-42(16-14-40)26-36(52)53)39-11-3-21-57-29-8-6-28(7-9-29)22-45-31-5-2-1-4-30(31)38(56)44(24-33(45)47)12-10-34(48)49;1-2-31-23(29)12-14-26-17-22(28)27(21-7-4-3-6-20(21)24(26)30)16-18-8-10-19(11-9-18)32-15-5-13-25;2*1-2-3-4-8-5(6)7;;1-2;/h1-2,4-9H,3,10-27H2,(H,39,46)(H,48,49)(H,50,51)(H,52,53)(H,54,55);3-4,6-11H,2,5,12-17,25H2,1H3;2*2-4H2,1H3,(H4,6,7,8);1H4;;.
What are the key properties of CID 159674630?
CID 159674630 has a molecular weight of 1680.62 g/mol, XLogP of 3.93, 34 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159674630 is sourced from PubChem (CID 159674630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).