[(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate

C68H101N9O18S — CID 158858615

About [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate (PubChem CID 158858615) has the molecular formula C68H101N9O18S and a molecular weight of 1364.67 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
• PubChem CID: 158858615
• Molecular Formula: C68H101N9O18S
• Molecular Weight: 1364.67 g/mol
• Exact Mass: 1363.70
• IUPAC Name: [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
• SMILES: CC[C@H](C)C(CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N(C)[C@@H](Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(=O)C[C@@H](CCCCC(N)=O)C(=O)N[C@H](C(=O)N2CCN(C(=O)CCCN3C(=O)C=CC3=O)CC2)C(C)C)cs1)C(C)C
• InChI: InChI=1S/C68H101N9O18S/c1-11-41(6)46(35-52(81)48-18-14-15-27-72(48)8)65(90)73(9)49(39(2)3)36-53(93-42(7)79)64-70-47(38-96-64)66(91)74(10)50(33-43-21-23-45(24-22-43)94-68-62(88)61(87)60(86)54(37-78)95-68)51(80)34-44(17-12-13-19-55(69)82)63(89)71-59(40(4)5)67(92)76-31-29-75(30-32-76)56(83)20-16-28-77-57(84)25-26-58(77)85/h21-26,38-41,44,46,48-50,53-54,59-62,68,78,86-88H,11-20,27-37H2,1-10H3,(H2,69,82)(H,71,89)/t41-,44+,46?,48?,49+,50-,53+,54?,59-,60?,61?,62?,68?/m0/s1
• InChIKey: XSDZYXNBWQDSEA-LPOYOALTSA-N
• XLogP: 2.73
• TPSA: 366.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.67
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The IUPAC name of [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate (CID 158858615) is [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The canonical SMILES for [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate is CC[C@H](C)C(CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N(C)[C@@H](Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(=O)C[C@@H](CCCCC(N)=O)C(=O)N[C@H](C(=O)N2CCN(C(=O)CCCN3C(=O)C=CC3=O)CC2)C(C)C)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

The InChIKey is XSDZYXNBWQDSEA-LPOYOALTSA-N. The full InChI is InChI=1S/C68H101N9O18S/c1-11-41(6)46(35-52(81)48-18-14-15-27-72(48)8)65(90)73(9)49(39(2)3)36-53(93-42(7)79)64-70-47(38-96-64)66(91)74(10)50(33-43-21-23-45(24-22-43)94-68-62(88)61(87)60(86)54(37-78)95-68)51(80)34-44(17-12-13-19-55(69)82)63(89)71-59(40(4)5)67(92)76-31-29-75(30-32-76)56(83)20-16-28-77-57(84)25-26-58(77)85/h21-26,38-41,44,46,48-50,53-54,59-62,68,78,86-88H,11-20,27-37H2,1-10H3,(H2,69,82)(H,71,89)/t41-,44+,46?,48?,49+,50-,53+,54?,59-,60?,61?,62?,68?/m0/s1.

What are the key properties of [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate?

[(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate has a molecular weight of 1364.67 g/mol, XLogP of 2.73, 35 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2S,5R)-10-amino-5-[[(2S)-1-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,10-dioxo-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]decan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 158858615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).