(2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide

C58H82N12O11S — CID 170288278

About (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide

(2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide (PubChem CID 170288278) has the molecular formula C58H82N12O11S and a molecular weight of 1155.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide
• PubChem CID: 170288278
• Molecular Formula: C58H82N12O11S
• Molecular Weight: 1155.43 g/mol
• Exact Mass: 1154.59
• IUPAC Name: (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide
• SMILES: CCC(C)(CC)Sc1ncc(/C(N)=C/N(N)CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)NCC(=O)NCOCCCc2c3c(nc4cc5c(cc24)OCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@]4(O)CC)C(C)C)cn1
• InChI: InChI=1S/C58H82N12O11S/c1-9-57(6,10-2)82-56-62-27-36(28-63-56)42(59)31-69(60)22-15-12-13-20-48(71)67-50(35(4)5)53(74)66-43(19-14-16-21-68(7)8)52(73)61-29-49(72)64-33-78-23-17-18-37-38-24-46-47(81-34-80-46)26-44(38)65-51-39(37)30-70-45(51)25-41-40(54(70)75)32-79-55(76)58(41,77)11-3/h24-28,31,35,43,50,77H,9-23,29-30,32-34,59-60H2,1-8H3,(H,61,73)(H,64,72)(H,66,74)(H,67,71)/b42-31-/t43-,50-,58-/m0/s1
• InChIKey: XRSGODYKEAUDFT-IOPVZUQJSA-N
• XLogP: 4.46
• TPSA: 309.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.43
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide (CID 170288278) is (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide is CCC(C)(CC)Sc1ncc(/C(N)=C/N(N)CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)NCC(=O)NCOCCCc2c3c(nc4cc5c(cc24)OCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@]4(O)CC)C(C)C)cn1.

What is the InChIKey of (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide?

The InChIKey is XRSGODYKEAUDFT-IOPVZUQJSA-N. The full InChI is InChI=1S/C58H82N12O11S/c1-9-57(6,10-2)82-56-62-27-36(28-63-56)42(59)31-69(60)22-15-12-13-20-48(71)67-50(35(4)5)53(74)66-43(19-14-16-21-68(7)8)52(73)61-29-49(72)64-33-78-23-17-18-37-38-24-46-47(81-34-80-46)26-44(38)65-51-39(37)30-70-45(51)25-41-40(54(70)75)32-79-55(76)58(41,77)11-3/h24-28,31,35,43,50,77H,9-23,29-30,32-34,59-60H2,1-8H3,(H,61,73)(H,64,72)(H,66,74)(H,67,71)/b42-31-/t43-,50-,58-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide?

(2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide has a molecular weight of 1155.43 g/mol, XLogP of 4.46, 31 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[6-[amino-[(Z)-2-amino-2-[2-(3-methylpentan-3-ylsulfanyl)pyrimidin-5-yl]ethenyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-6-(dimethylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 170288278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).