(2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide

C49H58N8O12S — CID 170279461

About (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide

(2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide (PubChem CID 170279461) has the molecular formula C49H58N8O12S and a molecular weight of 983.11 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide
• PubChem CID: 170279461
• Molecular Formula: C49H58N8O12S
• Molecular Weight: 983.11 g/mol
• Exact Mass: 982.39
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)OCO3
• InChI: InChI=1S/C49H58N8O12S/c1-5-49(64)36-19-39-43-34(25-57(39)46(62)35(36)26-67-47(49)63)33(32-18-40-41(69-27-68-40)20-38(32)55-43)23-51-42(59)24-52-45(61)37(16-9-10-17-50)56-44(60)31(28(2)3)15-11-14-30(58)13-8-6-7-12-29-21-53-48(54-22-29)70(4,65)66/h18-22,28,31,37,64H,5-6,8-11,13-17,23-27,50H2,1-4H3,(H,51,59)(H,52,61)(H,56,60)/t31-,37-,49-/m0/s1
• InChIKey: GCEGJRVMFUGNSA-FKDDZVNKSA-N
• XLogP: 2.58
• TPSA: 290.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.11
LogP ≤ 5	2.58
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide (CID 170279461) is (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)OCO3.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide?

The InChIKey is GCEGJRVMFUGNSA-FKDDZVNKSA-N. The full InChI is InChI=1S/C49H58N8O12S/c1-5-49(64)36-19-39-43-34(25-57(39)46(62)35(36)26-67-47(49)63)33(32-18-40-41(69-27-68-40)20-38(32)55-43)23-51-42(59)24-52-45(61)37(16-9-10-17-50)56-44(60)31(28(2)3)15-11-14-30(58)13-8-6-7-12-29-21-53-48(54-22-29)70(4,65)66/h18-22,28,31,37,64H,5-6,8-11,13-17,23-27,50H2,1-4H3,(H,51,59)(H,52,61)(H,56,60)/t31-,37-,49-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide?

(2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide has a molecular weight of 983.11 g/mol, XLogP of 2.58, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[2-[[(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]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide is sourced from PubChem (CID 170279461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).