(2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid

C70H79Cl2N9O16 — CID 146258231

IUPAC(2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid
SMILESCOc1cc([C@@H]2c3[nH]c4ccccc4c3CC3COC(=O)N32)cc(OC)c1OC(=O)NCCCC[C@H](NC(=O)Oc1c(OC)cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3COC(=O)N32)cc1OC)C(=O)NCCCC[C@H](NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C70H79Cl2N9O16/c1-90-54-32-41(61-59-48(36-44-38-94-69(88)80(44)61)46-15-5-7-17-50(46)76-59)33-55(91-2)63(54)96-67(86)74-29-12-9-19-52(65(83)73-28-11-10-20-53(66(84)85)75-58(82)21-13-14-40-22-24-43(25-23-40)79(30-26-71)31-27-72)78-68(87)97-64-56(92-3)34-42(35-57(64)93-4)62-60-49(37-45-39-95-70(89)81(45)62)47-16-6-8-18-51(47)77-60/h5-8,15-18,22-25,32-35,44-45,52-53,61-62,76-77H,9-14,19-21,26-31,36-39H2,1-4H3,(H,73,83)(H,74,86)(H,75,82)(H,78,87)(H,84,85)/t44?,45-,52-,53-,61+,62+/m0/s1
InChIKeyGXWCQGLXHOZUFH-GLGGTUOPSA-N
MW1373.35 g/mol
LogP10.19
Rot. Bonds31

About (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid

(2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid (PubChem CID 146258231) has the molecular formula C70H79Cl2N9O16 and a molecular weight of 1373.35 g/mol. Its IUPAC name is (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid
PubChem CID146258231
Molecular FormulaC70H79Cl2N9O16
Molecular Weight1373.35 g/mol
Exact Mass1371.50
IUPAC Name(2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid
SMILESCOc1cc([C@@H]2c3[nH]c4ccccc4c3CC3COC(=O)N32)cc(OC)c1OC(=O)NCCCC[C@H](NC(=O)Oc1c(OC)cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3COC(=O)N32)cc1OC)C(=O)NCCCC[C@H](NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C70H79Cl2N9O16/c1-90-54-32-41(61-59-48(36-44-38-94-69(88)80(44)61)46-15-5-7-17-50(46)76-59)33-55(91-2)63(54)96-67(86)74-29-12-9-19-52(65(83)73-28-11-10-20-53(66(84)85)75-58(82)21-13-14-40-22-24-43(25-23-40)79(30-26-71)31-27-72)78-68(87)97-64-56(92-3)34-42(35-57(64)93-4)62-60-49(37-45-39-95-70(89)81(45)62)47-16-6-8-18-51(47)77-60/h5-8,15-18,22-25,32-35,44-45,52-53,61-62,76-77H,9-14,19-21,26-31,36-39H2,1-4H3,(H,73,83)(H,74,86)(H,75,82)(H,78,87)(H,84,85)/t44?,45-,52-,53-,61+,62+/m0/s1
InChIKeyGXWCQGLXHOZUFH-GLGGTUOPSA-N
XLogP10.19
TPSA302.98 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001373.35
LogP ≤ 510.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid (CID 146258231) is (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid is COc1cc([C@@H]2c3[nH]c4ccccc4c3CC3COC(=O)N32)cc(OC)c1OC(=O)NCCCC[C@H](NC(=O)Oc1c(OC)cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3COC(=O)N32)cc1OC)C(=O)NCCCC[C@H](NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid?
The InChIKey is GXWCQGLXHOZUFH-GLGGTUOPSA-N. The full InChI is InChI=1S/C70H79Cl2N9O16/c1-90-54-32-41(61-59-48(36-44-38-94-69(88)80(44)61)46-15-5-7-17-50(46)76-59)33-55(91-2)63(54)96-67(86)74-29-12-9-19-52(65(83)73-28-11-10-20-53(66(84)85)75-58(82)21-13-14-40-22-24-43(25-23-40)79(30-26-71)31-27-72)78-68(87)97-64-56(92-3)34-42(35-57(64)93-4)62-60-49(37-45-39-95-70(89)81(45)62)47-16-6-8-18-51(47)77-60/h5-8,15-18,22-25,32-35,44-45,52-53,61-62,76-77H,9-14,19-21,26-31,36-39H2,1-4H3,(H,73,83)(H,74,86)(H,75,82)(H,78,87)(H,84,85)/t44?,45-,52-,53-,61+,62+/m0/s1.
What are the key properties of (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid?
(2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid has a molecular weight of 1373.35 g/mol, XLogP of 10.19, 31 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-6-[[(2S)-6-[[2,6-dimethoxy-4-[(10R)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]-2-[[2,6-dimethoxy-4-[(10R,15S)-12-oxo-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]phenoxy]carbonylamino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 146258231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).