(2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide

C41H72N12O10S2 — CID 127034093

About (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide

(2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide (PubChem CID 127034093) has the molecular formula C41H72N12O10S2 and a molecular weight of 957.23 g/mol. Its IUPAC name is (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide
• PubChem CID: 127034093
• Molecular Formula: C41H72N12O10S2
• Molecular Weight: 957.23 g/mol
• Exact Mass: 956.49
• IUPAC Name: (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide
• SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
• InChI: InChI=1S/C41H72N12O10S2/c1-26(54)49-29-13-6-10-21-45-35(57)24-47-33(55)16-17-34(56)48-25-36(58)46-22-11-7-15-31(39(61)50-28(37(43)59)18-23-65-3)52-41(63)32(14-5-9-20-44-27(2)64)53-40(62)30(51-38(29)60)12-4-8-19-42/h28-32H,4-25,42H2,1-3H3,(H2,43,59)(H,44,64)(H,45,57)(H,46,58)(H,47,55)(H,48,56)(H,49,54)(H,50,61)(H,51,60)(H,52,63)(H,53,62)/t28-,29-,30-,31-,32-/m0/s1
• InChIKey: DOWRENKIYTXIHE-XDIGFQIYSA-N
• XLogP: -2.50
• TPSA: 343.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.23
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide?

The IUPAC name of (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide (CID 127034093) is (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide.

What is the SMILES notation for (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide?

The canonical SMILES for (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide is CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O.

What is the InChIKey of (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide?

The InChIKey is DOWRENKIYTXIHE-XDIGFQIYSA-N. The full InChI is InChI=1S/C41H72N12O10S2/c1-26(54)49-29-13-6-10-21-45-35(57)24-47-33(55)16-17-34(56)48-25-36(58)46-22-11-7-15-31(39(61)50-28(37(43)59)18-23-65-3)52-41(63)32(14-5-9-20-44-27(2)64)53-40(62)30(51-38(29)60)12-4-8-19-42/h28-32H,4-25,42H2,1-3H3,(H2,43,59)(H,44,64)(H,45,57)(H,46,58)(H,47,55)(H,48,56)(H,49,54)(H,50,61)(H,51,60)(H,52,63)(H,53,62)/t28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide?

(2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide has a molecular weight of 957.23 g/mol, XLogP of -2.50, 16 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,29S)-29-acetamido-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-5-[4-(ethanethioylamino)butyl]-3,6,14,17,20,23,30-heptaoxo-1,4,7,13,16,21,24-heptazacyclotriacontane-8-carboxamide is sourced from PubChem (CID 127034093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).