2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate

C61H95BN10O14 — CID 146767359

About 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate

2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate (PubChem CID 146767359) has the molecular formula C61H95BN10O14 and a molecular weight of 1203.30 g/mol. Its IUPAC name is 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate
• PubChem CID: 146767359
• Molecular Formula: C61H95BN10O14
• Molecular Weight: 1203.30 g/mol
• Exact Mass: 1202.71
• IUPAC Name: 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)OCC(C)C)C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](N)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1
• InChI: InChI=1S/C61H95BN10O14/c1-14-15-18-37-20-22-38(23-21-37)39-24-26-40(27-25-39)49(74)70-44(33-66-57(81)84-59(8,9)10)52(77)68-43(28-29-47(73)67-36(4)54(79)82-34-35(2)3)50(75)71-48(63)53(78)69-42(19-16-17-30-65-56(80)83-58(5,6)7)51(76)72-55(64)62-85-46-32-41-31-45(60(41,11)12)61(46,13)86-62/h20-27,35-36,41-46,48,55H,14-19,28-34,63-64H2,1-13H3,(H,65,80)(H,66,81)(H,67,73)(H,68,77)(H,69,78)(H,70,74)(H,71,75)(H,72,76)/t36-,41+,42+,43+,44+,45+,46-,48-,55-,61+/m1/s1
• InChIKey: RQWSKHGSPVOCNT-RMQZYOQPSA-N
• XLogP: 4.54
• TPSA: 348.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.30
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate?

The IUPAC name of 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate (CID 146767359) is 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate.

What is the SMILES notation for 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate?

The canonical SMILES for 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)OCC(C)C)C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](N)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1.

What is the InChIKey of 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate?

The InChIKey is RQWSKHGSPVOCNT-RMQZYOQPSA-N. The full InChI is InChI=1S/C61H95BN10O14/c1-14-15-18-37-20-22-38(23-21-37)39-24-26-40(27-25-39)49(74)70-44(33-66-57(81)84-59(8,9)10)52(77)68-43(28-29-47(73)67-36(4)54(79)82-34-35(2)3)50(75)71-48(63)53(78)69-42(19-16-17-30-65-56(80)83-58(5,6)7)51(76)72-55(64)62-85-46-32-41-31-45(60(41,11)12)61(46,13)86-62/h20-27,35-36,41-46,48,55H,14-19,28-34,63-64H2,1-13H3,(H,65,80)(H,66,81)(H,67,73)(H,68,77)(H,69,78)(H,70,74)(H,71,75)(H,72,76)/t36-,41+,42+,43+,44+,45+,46-,48-,55-,61+/m1/s1.

What are the key properties of 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate?

2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate has a molecular weight of 1203.30 g/mol, XLogP of 4.54, 29 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 146767359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).