3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C50H62Cl2N4O15S2 — CID 175616068

IUPAC3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)CC2CS(=O)(=O)O)C31c2c(Cl)ccc(Cl)c2C(=O)N1NC(O)CCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C50H62Cl2N4O15S2/c1-48(2)25-29(27-72(61,62)63)33-23-35-45(31-7-5-13-54(48)43(31)33)71-46-32-8-6-14-55-44(32)34(30(26-49(55,3)4)28-73(64,65)66)24-36(46)50(35)42-38(52)10-9-37(51)41(42)47(60)56(50)53-39(57)11-15-67-17-19-69-21-22-70-20-18-68-16-12-40(58)59/h9-10,23-25,30,39,53,57H,5-8,11-22,26-28H2,1-4H3,(H,58,59)(H,61,62,63)(H,64,65,66)
InChIKeyNLPGAVGPYUEIAV-UHFFFAOYSA-N
MW1094.10 g/mol
LogP6.32
Rot. Bonds21

About 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 175616068) has the molecular formula C50H62Cl2N4O15S2 and a molecular weight of 1094.10 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID175616068
Molecular FormulaC50H62Cl2N4O15S2
Molecular Weight1094.10 g/mol
Exact Mass1092.30
IUPAC Name3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)CC2CS(=O)(=O)O)C31c2c(Cl)ccc(Cl)c2C(=O)N1NC(O)CCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C50H62Cl2N4O15S2/c1-48(2)25-29(27-72(61,62)63)33-23-35-45(31-7-5-13-54(48)43(31)33)71-46-32-8-6-14-55-44(32)34(30(26-49(55,3)4)28-73(64,65)66)24-36(46)50(35)42-38(52)10-9-37(51)41(42)47(60)56(50)53-39(57)11-15-67-17-19-69-21-22-70-20-18-68-16-12-40(58)59/h9-10,23-25,30,39,53,57H,5-8,11-22,26-28H2,1-4H3,(H,58,59)(H,61,62,63)(H,64,65,66)
InChIKeyNLPGAVGPYUEIAV-UHFFFAOYSA-N
XLogP6.32
TPSA251.24 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.10
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 175616068) is 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC1(C)C=C(CS(=O)(=O)O)c2cc3c(c4c2N1CCC4)Oc1c(cc2c4c1CCCN4C(C)(C)CC2CS(=O)(=O)O)C31c2c(Cl)ccc(Cl)c2C(=O)N1NC(O)CCOCCOCCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is NLPGAVGPYUEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62Cl2N4O15S2/c1-48(2)25-29(27-72(61,62)63)33-23-35-45(31-7-5-13-54(48)43(31)33)71-46-32-8-6-14-55-44(32)34(30(26-49(55,3)4)28-73(64,65)66)24-36(46)50(35)42-38(52)10-9-37(51)41(42)47(60)56(50)53-39(57)11-15-67-17-19-69-21-22-70-20-18-68-16-12-40(58)59/h9-10,23-25,30,39,53,57H,5-8,11-22,26-28H2,1-4H3,(H,58,59)(H,61,62,63)(H,64,65,66).
What are the key properties of 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1094.10 g/mol, XLogP of 6.32, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[3-[[4',7'-dichloro-10,10,22,22-tetramethyl-3'-oxo-12,20-bis(sulfomethyl)spiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18-heptaene-16,1'-isoindole]-2'-yl]amino]-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 175616068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).