(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide

About (2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide

(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide (PubChem CID 159113107) has the molecular formula C55H81BN4O11 and a molecular weight of 985.08 g/mol. Its IUPAC name is (2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide.

Molecular Properties

Compound Name	(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide
PubChem CID	159113107
Molecular Formula	C55H81BN4O11
Molecular Weight	985.08 g/mol
Exact Mass	984.60
IUPAC Name	(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide
SMILES	CCCCc1ccc(-c2ccc(C(=O)C[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1
InChI	InChI=1S/C55H81BN4O11/c1-10-11-14-37-16-18-38(19-17-37)39-20-22-40(23-21-39)45(64)29-41(32-61)53(69)58-35(4)44(63)24-25-50(67)60(9)51(36(5)62)47(66)27-33(2)52(68)59-43(15-12-13-26-57)46(65)28-34(3)56-70-49-31-42-30-48(54(42,6)7)55(49,8)71-56/h16-23,33-36,41-43,48-49,51,61-62H,10-15,24-32,57H2,1-9H3,(H,58,69)(H,59,68)/t33-,34-,35-,36?,41-,42+,43+,48+,49?,51+,55+/m1/s1
InChIKey	KTLVNHZQQDYMFR-FVFNZKKDSA-N
XLogP	6.23
TPSA	231.73 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	29
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.08
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide (CID 159113107) is (2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide?

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

What is the InChIKey of (2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide?

The InChIKey is KTLVNHZQQDYMFR-FVFNZKKDSA-N. The full InChI is InChI=1S/C55H81BN4O11/c1-10-11-14-37-16-18-38(19-17-37)39-20-22-40(23-21-39)45(64)29-41(32-61)53(69)58-35(4)44(63)24-25-50(67)60(9)51(36(5)62)47(66)27-33(2)52(68)59-43(15-12-13-26-57)46(65)28-34(3)56-70-49-31-42-30-48(54(42,6)7)55(49,8)71-56/h16-23,33-36,41-43,48-49,51,61-62H,10-15,24-32,57H2,1-9H3,(H,58,69)(H,59,68)/t33-,34-,35-,36?,41-,42+,43+,48+,49?,51+,55+/m1/s1.

What are the key properties of (2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide?

Where does this data come from?

All data for (2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide is sourced from PubChem (CID 159113107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).