(3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide

C46H53N9O12S — CID 171408023

About (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide

(3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide (PubChem CID 171408023) has the molecular formula C46H53N9O12S and a molecular weight of 956.05 g/mol. Its IUPAC name is (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide.

Molecular Properties

• Compound Name: (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide
• PubChem CID: 171408023
• Molecular Formula: C46H53N9O12S
• Molecular Weight: 956.05 g/mol
• Exact Mass: 955.35
• IUPAC Name: (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](C(C)C)C(CCC#Cc1cnc(S(C)(=O)=O)nc1)C(N)=O)OCO3
• InChI: InChI=1S/C46H53N9O12S/c1-5-46(62)31-15-34-39-29(21-55(34)43(60)30(31)22-65-44(46)61)28(27-14-35-36(67-23-66-35)16-33(27)53-39)19-49-37(56)20-50-41(58)32(12-8-9-13-47)54-42(59)38(24(2)3)26(40(48)57)11-7-6-10-25-17-51-45(52-18-25)68(4,63)64/h14-18,24,26,32,38,62H,5,7-9,11-13,19-23,47H2,1-4H3,(H2,48,57)(H,49,56)(H,50,58)(H,54,59)/t26?,32-,38-,46-/m0/s1
• InChIKey: ZFUWUJYDEZNVSL-FJNTWUEQSA-N
• XLogP: 0.55
• TPSA: 316.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.05
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	6
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 (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide?

The IUPAC name of (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide (CID 171408023) is (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide.

What is the SMILES notation for (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide?

The canonical SMILES for (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](C(C)C)C(CCC#Cc1cnc(S(C)(=O)=O)nc1)C(N)=O)OCO3.

What is the InChIKey of (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide?

The InChIKey is ZFUWUJYDEZNVSL-FJNTWUEQSA-N. The full InChI is InChI=1S/C46H53N9O12S/c1-5-46(62)31-15-34-39-29(21-55(34)43(60)30(31)22-65-44(46)61)28(27-14-35-36(67-23-66-35)16-33(27)53-39)19-49-37(56)20-50-41(58)32(12-8-9-13-47)54-42(59)38(24(2)3)26(40(48)57)11-7-6-10-25-17-51-45(52-18-25)68(4,63)64/h14-18,24,26,32,38,62H,5,7-9,11-13,19-23,47H2,1-4H3,(H2,48,57)(H,49,56)(H,50,58)(H,54,59)/t26?,32-,38-,46-/m0/s1.

What are the key properties of (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide?

(3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide has a molecular weight of 956.05 g/mol, XLogP of 0.55, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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]-2-[4-(2-methylsulfonylpyrimidin-5-yl)but-3-ynyl]-3-propan-2-ylbutanediamide is sourced from PubChem (CID 171408023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).