N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide

C41H65BN10O8S — CID 148761356

About N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 148761356) has the molecular formula C41H65BN10O8S and a molecular weight of 868.91 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 148761356
• Molecular Formula: C41H65BN10O8S
• Molecular Weight: 868.91 g/mol
• Exact Mass: 868.48
• IUPAC Name: N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: CCCCc1ccc(-c2ncc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](N)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)s2)cc1
• InChI: InChI=1S/C41H65BN10O8S/c1-6-7-10-23-12-14-24(15-13-23)38-47-21-28(61-38)35(56)48-27(16-18-44)33(54)50-31(22(2)53)36(57)51-32(45)37(58)49-26(11-8-9-17-43)34(55)52-39(46)42-59-30-20-25-19-29(40(25,3)4)41(30,5)60-42/h12-15,21-22,25-27,29-32,39,53H,6-11,16-20,43-46H2,1-5H3,(H,48,56)(H,49,58)(H,50,54)(H,51,57)(H,52,55)/t22-,25+,26+,27+,29+,30?,31+,32-,39-,41+/m1/s1
• InChIKey: OGPUPMATHRYDIG-ODIOFKFJSA-N
• XLogP: 0.15
• TPSA: 301.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.91
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide (CID 148761356) is N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide is CCCCc1ccc(-c2ncc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](N)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)s2)cc1.

What is the InChIKey of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is OGPUPMATHRYDIG-ODIOFKFJSA-N. The full InChI is InChI=1S/C41H65BN10O8S/c1-6-7-10-23-12-14-24(15-13-23)38-47-21-28(61-38)35(56)48-27(16-18-44)33(54)50-31(22(2)53)36(57)51-32(45)37(58)49-26(11-8-9-17-43)34(55)52-39(46)42-59-30-20-25-19-29(40(25,3)4)41(30,5)60-42/h12-15,21-22,25-27,29-32,39,53H,6-11,16-20,43-46H2,1-5H3,(H,48,56)(H,49,58)(H,50,54)(H,51,57)(H,52,55)/t22-,25+,26+,27+,29+,30?,31+,32-,39-,41+/m1/s1.

What are the key properties of N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide?

N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 868.91 g/mol, XLogP of 0.15, 22 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 148761356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).