[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide

C65H93N10O18PS — CID 158483840

About [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide

[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide (PubChem CID 158483840) has the molecular formula C65H93N10O18PS and a molecular weight of 1365.55 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide
• PubChem CID: 158483840
• Molecular Formula: C65H93N10O18PS
• Molecular Weight: 1365.55 g/mol
• Exact Mass: 1364.61
• IUPAC Name: [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide
• SMILES: CCC[C@H](Cc1ccc(O)c(NC(=O)CCOCCOCCNP(=O)(NCCN2C(=O)C3C4C=CC(O4)C3C2=O)NCCN2C(=O)C3C4C=CC(O4)C3C2=O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n1.O=C=O
• InChI: InChI=1S/C64H93N10O16PS.CO2/c1-12-14-40(68-57(79)43-35-92-58(70-43)50(88-38(6)75)34-44(36(3)4)72(11)59(80)41(37(5)13-2)33-51(77)64(7,8)71(9)10)31-39-15-16-45(76)42(32-39)69-52(78)21-27-86-29-30-87-28-24-67-91(85,65-22-25-73-60(81)53-46-17-18-47(89-46)54(53)61(73)82)66-23-26-74-62(83)55-48-19-20-49(90-48)56(55)63(74)84;2-1-3/h15-20,32,35-37,40-41,44,46-50,53-56,76H,12-14,21-31,33-34H2,1-11H3,(H,68,79)(H,69,78)(H3,65,66,67,85);/t37-,40+,41-,44+,46?,47?,48?,49?,50+,53?,54?,55?,56?,91?;/m0./s1
• InChIKey: HHVPWDKHTIHCNI-KORUNOCQSA-N
• XLogP: 3.96
• TPSA: 357.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.55
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide?

The IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide (CID 158483840) is [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide?

The canonical SMILES for [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide is CCC[C@H](Cc1ccc(O)c(NC(=O)CCOCCOCCNP(=O)(NCCN2C(=O)C3C4C=CC(O4)C3C2=O)NCCN2C(=O)C3C4C=CC(O4)C3C2=O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n1.O=C=O.

What is the InChIKey of [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide?

The InChIKey is HHVPWDKHTIHCNI-KORUNOCQSA-N. The full InChI is InChI=1S/C64H93N10O16PS.CO2/c1-12-14-40(68-57(79)43-35-92-58(70-43)50(88-38(6)75)34-44(36(3)4)72(11)59(80)41(37(5)13-2)33-51(77)64(7,8)71(9)10)31-39-15-16-45(76)42(32-39)69-52(78)21-27-86-29-30-87-28-24-67-91(85,65-22-25-73-60(81)53-46-17-18-47(89-46)54(53)61(73)82)66-23-26-74-62(83)55-48-19-20-49(90-48)56(55)63(74)84;2-1-3/h15-20,32,35-37,40-41,44,46-50,53-56,76H,12-14,21-31,33-34H2,1-11H3,(H,68,79)(H,69,78)(H3,65,66,67,85);/t37-,40+,41-,44+,46?,47?,48?,49?,50+,53?,54?,55?,56?,91?;/m0./s1.

What are the key properties of [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide?

[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide has a molecular weight of 1365.55 g/mol, XLogP of 3.96, 38 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethylamino]phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl] acetate;carbon dioxide is sourced from PubChem (CID 158483840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).