(4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid

C54H75BN4O13 — CID 159030324

About (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid

(4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid (PubChem CID 159030324) has the molecular formula C54H75BN4O13 and a molecular weight of 999.02 g/mol. Its IUPAC name is (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid
• PubChem CID: 159030324
• Molecular Formula: C54H75BN4O13
• Molecular Weight: 999.02 g/mol
• Exact Mass: 998.54
• IUPAC Name: (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)CC(CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H](CCC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1
• InChI: InChI=1S/C54H75BN4O13/c1-9-10-11-34-12-14-35(15-13-34)36-16-18-37(19-17-36)43(62)26-38(30-60)52(70)57-33(4)42(61)21-22-49(66)59(8)41(20-23-50(67)68)45(64)24-31(2)51(69)58-40(29-48(56)65)44(63)25-32(3)55-71-47-28-39-27-46(53(39,5)6)54(47,7)72-55/h12-19,31-33,38-41,46-47,60H,9-11,20-30H2,1-8H3,(H2,56,65)(H,57,70)(H,58,69)(H,67,68)/t31-,32-,33-,38?,39+,40+,41+,46+,47?,54+/m1/s1
• InChIKey: PXUHDZGJIBWHTR-AMTDAXFPSA-N
• XLogP: 5.46
• TPSA: 265.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.02
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid?

The IUPAC name of (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid (CID 159030324) is (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid.

What is the SMILES notation for (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid?

The canonical SMILES for (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid is CCCCc1ccc(-c2ccc(C(=O)CC(CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H](CCC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1.

What is the InChIKey of (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid?

The InChIKey is PXUHDZGJIBWHTR-AMTDAXFPSA-N. The full InChI is InChI=1S/C54H75BN4O13/c1-9-10-11-34-12-14-35(15-13-34)36-16-18-37(19-17-36)43(62)26-38(30-60)52(70)57-33(4)42(61)21-22-49(66)59(8)41(20-23-50(67)68)45(64)24-31(2)51(69)58-40(29-48(56)65)44(63)25-32(3)55-71-47-28-39-27-46(53(39,5)6)54(47,7)72-55/h12-19,31-33,38-41,46-47,60H,9-11,20-30H2,1-8H3,(H2,56,65)(H,57,70)(H,58,69)(H,67,68)/t31-,32-,33-,38?,39+,40+,41+,46+,47?,54+/m1/s1.

What are the key properties of (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid?

(4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid has a molecular weight of 999.02 g/mol, XLogP of 5.46, 29 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-8-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-4-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-7-methyl-5,8-dioxooctanoic acid is sourced from PubChem (CID 159030324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).