[(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate

C66H98N10O16S3 — CID 158399142

About [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate

[(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate (PubChem CID 158399142) has the molecular formula C66H98N10O16S3 and a molecular weight of 1383.76 g/mol. Its IUPAC name is [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate.

Molecular Properties

• Compound Name: [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate
• PubChem CID: 158399142
• Molecular Formula: C66H98N10O16S3
• Molecular Weight: 1383.76 g/mol
• Exact Mass: 1382.63
• IUPAC Name: [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate
• SMILES: CCC(C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(=O)NC(CCCCNC(=O)CCC(=O)N1CCN2C(=O)CC(SCSC3CC(=O)N(CC1)C3=O)C2=O)C(=O)NCCOCCO)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)CC(C)OC=O)cs1)C(C)C
• InChI: InChI=1S/C66H98N10O16S3/c1-9-43(5)47(34-52(79)50-15-11-13-24-72(50)7)63(86)73(8)51(41(2)3)35-53(62-70-49(38-93-62)61(85)69-46(32-44(6)91-39-78)33-45-18-16-42(4)17-19-45)92-66(89)71-48(60(84)68-23-30-90-31-29-77)14-10-12-22-67-56(80)20-21-57(81)74-25-27-75-58(82)36-54(64(75)87)94-40-95-55-37-59(83)76(28-26-74)65(55)88/h16-19,38-39,41,43-44,46-48,50-51,53-55,77H,9-15,20-37,40H2,1-8H3,(H,67,80)(H,68,84)(H,69,85)(H,71,89)/t43?,44?,46-,47+,48?,50?,51-,53-,54?,55?/m1/s1
• InChIKey: MFQBTVFXBSWCFF-ZAPAFOOOSA-N
• XLogP: 4.57
• TPSA: 329.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1383.76
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate?

The IUPAC name of [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate (CID 158399142) is [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate.

What is the SMILES notation for [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate?

The canonical SMILES for [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate is CCC(C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(=O)NC(CCCCNC(=O)CCC(=O)N1CCN2C(=O)CC(SCSC3CC(=O)N(CC1)C3=O)C2=O)C(=O)NCCOCCO)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)CC(C)OC=O)cs1)C(C)C.

What is the InChIKey of [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate?

The InChIKey is MFQBTVFXBSWCFF-ZAPAFOOOSA-N. The full InChI is InChI=1S/C66H98N10O16S3/c1-9-43(5)47(34-52(79)50-15-11-13-24-72(50)7)63(86)73(8)51(41(2)3)35-53(62-70-49(38-93-62)61(85)69-46(32-44(6)91-39-78)33-45-18-16-42(4)17-19-45)92-66(89)71-48(60(84)68-23-30-90-31-29-77)14-10-12-22-67-56(80)20-21-57(81)74-25-27-75-58(82)36-54(64(75)87)94-40-95-55-37-59(83)76(28-26-74)65(55)88/h16-19,38-39,41,43-44,46-48,50-51,53-55,77H,9-15,20-37,40H2,1-8H3,(H,67,80)(H,68,84)(H,69,85)(H,71,89)/t43?,44?,46-,47+,48?,50?,51-,53-,54?,55?/m1/s1.

What are the key properties of [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate?

[(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate has a molecular weight of 1383.76 g/mol, XLogP of 4.57, 35 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[2-[(1R,3R)-1-[[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-6-[[4-oxo-4-(7,15,17,18-tetraoxo-2,4-dithia-8,11,14-triazatricyclo[12.2.1.15,8]octadecan-11-yl)butanoyl]amino]hexan-2-yl]carbamoyloxy]-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentan-2-yl] formate is sourced from PubChem (CID 158399142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).