(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid

C51H72N6O11S3 — CID 159736878

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 159736878) has the molecular formula C51H72N6O11S3 and a molecular weight of 1041.37 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 159736878
• Molecular Formula: C51H72N6O11S3
• Molecular Weight: 1041.37 g/mol
• Exact Mass: 1040.44
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)C3CCC(=O)/C=C/SCS/C=C/C(=O)NC3)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C51H72N6O11S3/c1-9-31(4)38(25-44(61)41-12-10-11-19-56(41)7)50(65)57(8)42(30(2)3)26-45(68-33(6)58)49-55-40(28-71-49)48(64)53-36(22-32(5)51(66)67)23-34-13-16-43(60)39(24-34)54-47(63)35-14-15-37(59)17-20-69-29-70-21-18-46(62)52-27-35/h13,16-18,20-21,24,28,30-32,35-36,38,41-42,45,60H,9-12,14-15,19,22-23,25-27,29H2,1-8H3,(H,52,62)(H,53,64)(H,54,63)(H,66,67)/b20-17+,21-18+/t31-,32?,35?,36+,38-,41+,42+,45+/m0/s1
• InChIKey: UGLMUCFGMRVUIC-GKCNDRJESA-N
• XLogP: 7.37
• TPSA: 241.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.37
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 159736878) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)C3CCC(=O)/C=C/SCS/C=C/C(=O)NC3)c2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is UGLMUCFGMRVUIC-GKCNDRJESA-N. The full InChI is InChI=1S/C51H72N6O11S3/c1-9-31(4)38(25-44(61)41-12-10-11-19-56(41)7)50(65)57(8)42(30(2)3)26-45(68-33(6)58)49-55-40(28-71-49)48(64)53-36(22-32(5)51(66)67)23-34-13-16-43(60)39(24-34)54-47(63)35-14-15-37(59)17-20-69-29-70-21-18-46(62)52-27-35/h13,16-18,20-21,24,28,30-32,35-36,38,41-42,45,60H,9-12,14-15,19,22-23,25-27,29H2,1-8H3,(H,52,62)(H,53,64)(H,54,63)(H,66,67)/b20-17+,21-18+/t31-,32?,35?,36+,38-,41+,42+,45+/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1041.37 g/mol, XLogP of 7.37, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(4E,13E)-6,12-dioxo-1,3-dithia-7-azacyclotetradeca-4,13-diene-9-carbonyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 159736878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).