(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide

C42H63N5O8S2 — CID 159051052

About (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide

(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide (PubChem CID 159051052) has the molecular formula C42H63N5O8S2 and a molecular weight of 830.13 g/mol. Its IUPAC name is (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide.

Molecular Properties

• Compound Name: (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide
• PubChem CID: 159051052
• Molecular Formula: C42H63N5O8S2
• Molecular Weight: 830.13 g/mol
• Exact Mass: 829.41
• IUPAC Name: (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCC2=N[C@H](c3nc(C(C)=O)cs3)CS2)CC1
• InChI: InChI=1S/C42H63N5O8S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-38(54)44-32(25-37(43)53)35(51)22-28(2)16-17-31(50)24-39(55)47-42(20-21-42)36(52)23-30(49)18-19-40-45-34(27-56-40)41-46-33(26-57-41)29(3)48/h26,28,32,34H,4-25,27H2,1-3H3,(H2,43,53)(H,44,54)(H,47,55)/t28-,32+,34-/m0/s1
• InChIKey: KUZCQFIKTVJOSY-OKRUAUFTSA-N
• XLogP: 6.89
• TPSA: 211.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.13
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide?

The IUPAC name of (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide (CID 159051052) is (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide.

What is the SMILES notation for (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide?

The canonical SMILES for (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCC2=N[C@H](c3nc(C(C)=O)cs3)CS2)CC1.

What is the InChIKey of (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide?

The InChIKey is KUZCQFIKTVJOSY-OKRUAUFTSA-N. The full InChI is InChI=1S/C42H63N5O8S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-38(54)44-32(25-37(43)53)35(51)22-28(2)16-17-31(50)24-39(55)47-42(20-21-42)36(52)23-30(49)18-19-40-45-34(27-56-40)41-46-33(26-57-41)29(3)48/h26,28,32,34H,4-25,27H2,1-3H3,(H2,43,53)(H,44,54)(H,47,55)/t28-,32+,34-/m0/s1.

What are the key properties of (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide?

(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide has a molecular weight of 830.13 g/mol, XLogP of 6.89, 32 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide is sourced from PubChem (CID 159051052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).