(2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid

C62H78Cl4N8O10 — CID 158479727

IUPAC(2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid
SMILESCOc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3COC(=O)N32)cc(C)c1OC(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C62H78Cl4N8O10/c1-41-37-44(57-56-49(39-47-40-83-62(81)74(47)57)48-13-3-4-14-50(48)70-56)38-53(82-2)58(41)84-61(80)71-52(60(78)79)16-6-8-32-68-59(77)51(69-55(76)18-10-12-43-21-25-46(26-22-43)73(35-29-65)36-30-66)15-5-7-31-67-54(75)17-9-11-42-19-23-45(24-20-42)72(33-27-63)34-28-64/h3-4,13-14,19-26,37-38,47,51-52,57,70H,5-12,15-18,27-36,39-40H2,1-2H3,(H,67,75)(H,68,77)(H,69,76)(H,71,80)(H,78,79)/t47-,51-,52-,57+/m0/s1
InChIKeyZOTUEICDWZWUAV-VIZDEKQASA-N
MW1237.16 g/mol
LogP10.16
Rot. Bonds35

About (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid

(2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid (PubChem CID 158479727) has the molecular formula C62H78Cl4N8O10 and a molecular weight of 1237.16 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid
PubChem CID158479727
Molecular FormulaC62H78Cl4N8O10
Molecular Weight1237.16 g/mol
Exact Mass1234.46
IUPAC Name(2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid
SMILESCOc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3COC(=O)N32)cc(C)c1OC(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C62H78Cl4N8O10/c1-41-37-44(57-56-49(39-47-40-83-62(81)74(47)57)48-13-3-4-14-50(48)70-56)38-53(82-2)58(41)84-61(80)71-52(60(78)79)16-6-8-32-68-59(77)51(69-55(76)18-10-12-43-21-25-46(26-22-43)73(35-29-65)36-30-66)15-5-7-31-67-54(75)17-9-11-42-19-23-45(24-20-42)72(33-27-63)34-28-64/h3-4,13-14,19-26,37-38,47,51-52,57,70H,5-12,15-18,27-36,39-40H2,1-2H3,(H,67,75)(H,68,77)(H,69,76)(H,71,80)(H,78,79)/t47-,51-,52-,57+/m0/s1
InChIKeyZOTUEICDWZWUAV-VIZDEKQASA-N
XLogP10.16
TPSA223.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001237.16
LogP ≤ 510.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid?
The IUPAC name of (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid (CID 158479727) is (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid.
What is the SMILES notation for (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid?
The canonical SMILES for (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid is COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3COC(=O)N32)cc(C)c1OC(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid?
The InChIKey is ZOTUEICDWZWUAV-VIZDEKQASA-N. The full InChI is InChI=1S/C62H78Cl4N8O10/c1-41-37-44(57-56-49(39-47-40-83-62(81)74(47)57)48-13-3-4-14-50(48)70-56)38-53(82-2)58(41)84-61(80)71-52(60(78)79)16-6-8-32-68-59(77)51(69-55(76)18-10-12-43-21-25-46(26-22-43)73(35-29-65)36-30-66)15-5-7-31-67-54(75)17-9-11-42-19-23-45(24-20-42)72(33-27-63)34-28-64/h3-4,13-14,19-26,37-38,47,51-52,57,70H,5-12,15-18,27-36,39-40H2,1-2H3,(H,67,75)(H,68,77)(H,69,76)(H,71,80)(H,78,79)/t47-,51-,52-,57+/m0/s1.
What are the key properties of (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid?
(2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid has a molecular weight of 1237.16 g/mol, XLogP of 10.16, 35 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2S)-2,6-bis[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]hexanoyl]amino]-2-[[2-methoxy-6-methyl-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]hexanoic acid is sourced from PubChem (CID 158479727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).