(2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

C54H66N12O11S — CID 171408207

About (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

(2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (PubChem CID 171408207) has the molecular formula C54H66N12O11S and a molecular weight of 1091.26 g/mol. Its IUPAC name is (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• PubChem CID: 171408207
• Molecular Formula: C54H66N12O11S
• Molecular Weight: 1091.26 g/mol
• Exact Mass: 1090.47
• IUPAC Name: (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• SMILES: CCN(CC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(=S)[nH]c2)nn1)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/C54H66N12O11S/c1-6-54(73)38-22-42-48-36(27-66(42)51(71)37(38)29-75-52(54)72)34(35-21-43-44(77-31-76-43)23-40(35)59-48)15-14-20-74-30-58-46(68)26-55-49(69)39(16-11-13-18-64(7-2)8-3)60-50(70)47(32(4)5)61-45(67)17-10-9-12-19-65-28-41(62-63-65)33-24-56-53(78)57-25-33/h21-25,28,32,39,47,73H,6-13,16-20,26-27,29-31H2,1-5H3,(H,55,69)(H,58,68)(H,60,70)(H,61,67)(H,56,57,78)/t39-,47-,54-/m0/s1
• InChIKey: ACLBDFUGWMKIDB-IEMSZLHYSA-N
• XLogP: 3.48
• TPSA: 288.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.26
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (CID 171408207) is (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is CCN(CC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(=S)[nH]c2)nn1)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 (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The InChIKey is ACLBDFUGWMKIDB-IEMSZLHYSA-N. The full InChI is InChI=1S/C54H66N12O11S/c1-6-54(73)38-22-42-48-36(27-66(42)51(71)37(38)29-75-52(54)72)34(35-21-43-44(77-31-76-43)23-40(35)59-48)15-14-20-74-30-58-46(68)26-55-49(69)39(16-11-13-18-64(7-2)8-3)60-50(70)47(32(4)5)61-45(67)17-10-9-12-19-65-28-41(62-63-65)33-24-56-53(78)57-25-33/h21-25,28,32,39,47,73H,6-13,16-20,26-27,29-31H2,1-5H3,(H,55,69)(H,58,68)(H,60,70)(H,61,67)(H,56,57,78)/t39-,47-,54-/m0/s1.

What are the key properties of (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

(2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide has a molecular weight of 1091.26 g/mol, XLogP of 3.48, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(diethylamino)-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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-sulfanylidene-1H-pyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 171408207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).