2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

C48H56Cl2N6O6 — CID 155222568

IUPAC2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(COC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C48H56Cl2N6O6/c1-8-31-24(2)34-22-39-42(28(6)57)26(4)36(52-39)20-35-25(3)32(45(54-35)44-33(23-62-7)47(59)43-27(5)37(55-46(43)44)21-38(31)51-34)13-14-41(58)53-40(48(60)61)19-29-9-11-30(12-10-29)56(17-15-49)18-16-50/h9-12,20-22,24-25,31-33,40,52,55H,8,13-19,23H2,1-7H3,(H,53,58)(H,60,61)/b34-22-,35-20-,36-20-,37-21-,38-21-,39-22-,45-44-/t24-,25+,31-,32+,33?,40?/m1/s1
InChIKeyGLCSLASPKZYPBL-IXTHNOCASA-N
MW883.92 g/mol
LogP9.12
Rot. Bonds16

About 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid (PubChem CID 155222568) has the molecular formula C48H56Cl2N6O6 and a molecular weight of 883.92 g/mol. Its IUPAC name is 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
PubChem CID155222568
Molecular FormulaC48H56Cl2N6O6
Molecular Weight883.92 g/mol
Exact Mass882.36
IUPAC Name2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(COC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C48H56Cl2N6O6/c1-8-31-24(2)34-22-39-42(28(6)57)26(4)36(52-39)20-35-25(3)32(45(54-35)44-33(23-62-7)47(59)43-27(5)37(55-46(43)44)21-38(31)51-34)13-14-41(58)53-40(48(60)61)19-29-9-11-30(12-10-29)56(17-15-49)18-16-50/h9-12,20-22,24-25,31-33,40,52,55H,8,13-19,23H2,1-7H3,(H,53,58)(H,60,61)/b34-22-,35-20-,36-20-,37-21-,38-21-,39-22-,45-44-/t24-,25+,31-,32+,33?,40?/m1/s1
InChIKeyGLCSLASPKZYPBL-IXTHNOCASA-N
XLogP9.12
TPSA170.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.92
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

methyl (11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(4-hydrazinyl-4-oxobutyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
CID 129154057
2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
CID 126702494
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-3-oxopropyl]-7-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
CID 11564278
3-[(11R,12R,21S,22S)-11-ethyl-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,5,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
CID 135926568
(2S)-5-[[(2S)-1-[[(1R)-2-[2-[[2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-4-oxo-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,4-dioxo-4-(2-sulfoethylamino)butan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 126701206
3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)
CID 11629292
methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-7-[3-(pyridin-2-ylamino)propylcarbamoyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
CID 11643686
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid
CID 11027877
methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11S)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaene-3-carboxylate
CID 163410082
2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+)
CID 25158024
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3568465
ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 3052146

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid (CID 155222568) is 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid is CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(COC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The InChIKey is GLCSLASPKZYPBL-IXTHNOCASA-N. The full InChI is InChI=1S/C48H56Cl2N6O6/c1-8-31-24(2)34-22-39-42(28(6)57)26(4)36(52-39)20-35-25(3)32(45(54-35)44-33(23-62-7)47(59)43-27(5)37(55-46(43)44)21-38(31)51-34)13-14-41(58)53-40(48(60)61)19-29-9-11-30(12-10-29)56(17-15-49)18-16-50/h9-12,20-22,24-25,31-33,40,52,55H,8,13-19,23H2,1-7H3,(H,53,58)(H,60,61)/b34-22-,35-20-,36-20-,37-21-,38-21-,39-22-,45-44-/t24-,25+,31-,32+,33?,40?/m1/s1.
What are the key properties of 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid has a molecular weight of 883.92 g/mol, XLogP of 9.12, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxymethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 155222568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).