benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate — IUPAC name, SMILES, InChIKey & properties

Name: benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate

benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate (PubChem CID 162144170) has the molecular formula C67H93BN4O13 and a molecular weight of 1173.31 g/mol. Its IUPAC name is benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate.

Molecular Properties

Compound Name	benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate
PubChem CID	162144170
Molecular Formula	C67H93BN4O13
Molecular Weight	1173.31 g/mol
Exact Mass	1172.68
IUPAC Name	benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate
SMILES	CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@H](CCC(=O)N[C@H](CC(C)=O)C(=O)OCc1ccccc1)NC(=O)[C@H](CNC(=O)OC(C)(C)C)CC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H](C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChI	InChI=1S/C67H93BN4O13/c1-12-14-17-23-52(57(76)35-43(4)68-84-59-39-51-38-58(66(51,9)10)67(59,11)85-68)71-61(78)42(3)34-56(75)53(32-33-60(77)70-54(36-44(5)73)63(80)82-41-46-21-18-16-19-22-46)72-62(79)50(40-69-64(81)83-65(6,7)8)37-55(74)49-30-28-48(29-31-49)47-26-24-45(25-27-47)20-15-13-2/h16,18-19,21-22,24-31,42-43,50-54,58-59H,12-15,17,20,23,32-41H2,1-11H3,(H,69,81)(H,70,77)(H,71,78)(H,72,79)/t42-,43-,50+,51+,52+,53+,54-,58+,59?,67+/m1/s1
InChIKey	IEIHSFZACPMGRV-TWJRGYOOSA-N
XLogP	10.62
TPSA	238.67 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	33
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.31
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate?

The IUPAC name of benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate (CID 162144170) is benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate.

What is the SMILES notation for benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate?

The canonical SMILES for benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate is CCCCC[C@H](NC(=O)[C@H](C)CC(=O)[C@H](CCC(=O)N[C@H](CC(C)=O)C(=O)OCc1ccccc1)NC(=O)[C@H](CNC(=O)OC(C)(C)C)CC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)C[C@@H](C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate?

The InChIKey is IEIHSFZACPMGRV-TWJRGYOOSA-N. The full InChI is InChI=1S/C67H93BN4O13/c1-12-14-17-23-52(57(76)35-43(4)68-84-59-39-51-38-58(66(51,9)10)67(59,11)85-68)71-61(78)42(3)34-56(75)53(32-33-60(77)70-54(36-44(5)73)63(80)82-41-46-21-18-16-19-22-46)72-62(79)50(40-69-64(81)83-65(6,7)8)37-55(74)49-30-28-48(29-31-49)47-26-24-45(25-27-47)20-15-13-2/h16,18-19,21-22,24-31,42-43,50-54,58-59H,12-15,17,20,23,32-41H2,1-11H3,(H,69,81)(H,70,77)(H,71,78)(H,72,79)/t42-,43-,50+,51+,52+,53+,54-,58+,59?,67+/m1/s1.

What are the key properties of benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate?

Where does this data come from?

All data for benzyl (2R)-2-[[(4S,7R)-4-[[(2S)-4-[4-(4-butylphenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-7-methyl-5,8-dioxo-8-[[(2R,5S)-4-oxo-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]decan-5-yl]amino]octanoyl]amino]-4-oxopentanoate is sourced from PubChem (CID 162144170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).