[5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium

C54H64N9O12S+ — CID 174140849

About [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium

[5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium (PubChem CID 174140849) has the molecular formula C54H64N9O12S+ and a molecular weight of 1063.22 g/mol. Its IUPAC name is [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium.

Molecular Properties

• Compound Name: [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium
• PubChem CID: 174140849
• Molecular Formula: C54H64N9O12S+
• Molecular Weight: 1063.22 g/mol
• Exact Mass: 1062.44
• IUPAC Name: [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium
• SMILES: CCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc([S+]=O)nc1)C(C)C)C(=O)NCC(=O)NCOCC#Cc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C54H63N9O12S/c1-6-19-62(20-7-2)21-13-12-17-40(60-50(67)47(33(4)5)61-45(64)18-11-9-10-15-34-26-56-53(76-71)57-27-34)49(66)55-28-46(65)58-31-72-22-14-16-35-36-23-43-44(75-32-74-43)25-41(36)59-48-37(35)29-63-42(48)24-39-38(51(63)68)30-73-52(69)54(39,70)8-3/h23-27,33,40,47,70H,6-9,11-13,17-22,28-32H2,1-5H3,(H3-,55,58,60,61,64,65,66,67)/p+1/t40-,47-,54-/m0/s1
• InChIKey: PHCHEDRKORRQGN-HZXZVPHKSA-O
• XLogP: 3.08
• TPSA: 271.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.22
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium?

The IUPAC name of [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium (CID 174140849) is [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium.

What is the SMILES notation for [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium?

The canonical SMILES for [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium is CCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc([S+]=O)nc1)C(C)C)C(=O)NCC(=O)NCOCC#Cc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium?

The InChIKey is PHCHEDRKORRQGN-HZXZVPHKSA-O. The full InChI is InChI=1S/C54H63N9O12S/c1-6-19-62(20-7-2)21-13-12-17-40(60-50(67)47(33(4)5)61-45(64)18-11-9-10-15-34-26-56-53(76-71)57-27-34)49(66)55-28-46(65)58-31-72-22-14-16-35-36-23-43-44(75-32-74-43)25-41(36)59-48-37(35)29-63-42(48)24-39-38(51(63)68)30-73-52(69)54(39,70)8-3/h23-27,33,40,47,70H,6-9,11-13,17-22,28-32H2,1-5H3,(H3-,55,58,60,61,64,65,66,67)/p+1/t40-,47-,54-/m0/s1.

What are the key properties of [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium?

[5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium has a molecular weight of 1063.22 g/mol, XLogP of 3.08, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-[[(2S)-1-[[(2S)-6-(dipropylamino)-1-[[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]prop-2-ynoxymethylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohex-1-ynyl]pyrimidin-2-yl]-oxosulfanium is sourced from PubChem (CID 174140849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).