N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide

C51H70BN9O8 — CID 149225639

About N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide

N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide (PubChem CID 149225639) has the molecular formula C51H70BN9O8 and a molecular weight of 947.99 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide
• PubChem CID: 149225639
• Molecular Formula: C51H70BN9O8
• Molecular Weight: 947.99 g/mol
• Exact Mass: 947.54
• IUPAC Name: N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)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(C)O)cc2)cc1
• InChI: InChI=1S/C51H70BN9O8/c1-6-7-12-30-16-18-31(19-17-30)32-20-22-33(23-21-32)44(63)58-39(25-34-28-56-37-14-9-8-13-36(34)37)46(65)59-42(29(2)62)47(66)60-43(54)48(67)57-38(15-10-11-24-53)45(64)61-49(55)52-68-41-27-35-26-40(50(35,3)4)51(41,5)69-52/h8-9,13-14,16-23,28-29,35,38-43,49,56,62H,6-7,10-12,15,24-27,53-55H2,1-5H3,(H,57,67)(H,58,63)(H,59,65)(H,60,66)(H,61,64)/t29?,35-,38-,39-,40-,41?,42-,43+,49+,51-/m0/s1
• InChIKey: XJHPWRRLEXKLMJ-DXBHOQHCSA-N
• XLogP: 3.07
• TPSA: 278.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.99
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide (CID 149225639) is N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)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(C)O)cc2)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide?

The InChIKey is XJHPWRRLEXKLMJ-DXBHOQHCSA-N. The full InChI is InChI=1S/C51H70BN9O8/c1-6-7-12-30-16-18-31(19-17-30)32-20-22-33(23-21-32)44(63)58-39(25-34-28-56-37-14-9-8-13-36(34)37)46(65)59-42(29(2)62)47(66)60-43(54)48(67)57-38(15-10-11-24-53)45(64)61-49(55)52-68-41-27-35-26-40(50(35,3)4)51(41,5)69-52/h8-9,13-14,16-23,28-29,35,38-43,49,56,62H,6-7,10-12,15,24-27,53-55H2,1-5H3,(H,57,67)(H,58,63)(H,59,65)(H,60,66)(H,61,64)/t29?,35-,38-,39-,40-,41?,42-,43+,49+,51-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide?

N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide has a molecular weight of 947.99 g/mol, XLogP of 3.07, 22 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide is sourced from PubChem (CID 149225639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).