methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate

C52H77N7O12S — CID 157335936

About methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate

methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate (PubChem CID 157335936) has the molecular formula C52H77N7O12S and a molecular weight of 1024.29 g/mol. Its IUPAC name is methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate
• PubChem CID: 157335936
• Molecular Formula: C52H77N7O12S
• Molecular Weight: 1024.29 g/mol
• Exact Mass: 1023.54
• IUPAC Name: methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate
• SMILES: CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)CCCNC(=O)/C(C)=C\C(=O)NCCCC(=O)O3)CC(C)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C52H77N7O12S/c1-14-31(4)37(27-43(61)52(8,9)58(10)11)50(67)59(12)40(30(2)3)28-42(70-34(7)60)49-57-39(29-72-49)48(66)55-36(23-33(6)51(68)69-13)25-35-19-20-41-38(26-35)56-44(62)17-15-22-54-47(65)32(5)24-45(63)53-21-16-18-46(64)71-41/h19-20,24,26,29-31,33,36-37,40,42H,14-18,21-23,25,27-28H2,1-13H3,(H,53,63)(H,54,65)(H,55,66)(H,56,62)/b32-24-/t31-,33?,36+,37-,40+,42+/m0/s1
• InChIKey: WPNQHIDRUHGASE-LDESJXEGSA-N
• XLogP: 5.72
• TPSA: 248.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.29
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate (CID 157335936) is methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate is CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)CCCNC(=O)/C(C)=C\C(=O)NCCCC(=O)O3)CC(C)C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate?

The InChIKey is WPNQHIDRUHGASE-LDESJXEGSA-N. The full InChI is InChI=1S/C52H77N7O12S/c1-14-31(4)37(27-43(61)52(8,9)58(10)11)50(67)59(12)40(30(2)3)28-42(70-34(7)60)49-57-39(29-72-49)48(66)55-36(23-33(6)51(68)69-13)25-35-19-20-41-38(26-35)56-44(62)17-15-22-54-47(65)32(5)24-45(63)53-21-16-18-46(64)71-41/h19-20,24,26,29-31,33,36-37,40,42H,14-18,21-23,25,27-28H2,1-13H3,(H,53,63)(H,54,65)(H,55,66)(H,56,62)/b32-24-/t31-,33?,36+,37-,40+,42+/m0/s1.

What are the key properties of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate?

methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate has a molecular weight of 1024.29 g/mol, XLogP of 5.72, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[(9Z)-10-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]pentanoate is sourced from PubChem (CID 157335936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).