(2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide

C47H62BClN8O10 — CID 163849224

IUPAC(2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide
SMILESC#C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)NC1(C(=O)N[C@@H](C)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C[C@H]1C(N)=O
InChIInChI=1S/C47H62BClN8O10/c1-7-33(42(63)57-47(24-32(47)39(51)60)44(65)53-26(3)48-66-36-23-30-22-35(45(30,4)5)46(36,6)67-48)55-43(64)38(25(2)58)56-41(62)34(10-8-9-20-50)54-37(59)19-21-52-40(61)29-13-11-27(12-14-29)28-15-17-31(49)18-16-28/h1,11-18,25-26,30,32-36,38,58H,8-10,19-24,50H2,2-6H3,(H2,51,60)(H,52,61)(H,53,65)(H,54,59)(H,55,64)(H,56,62)(H,57,63)/t25-,26+,30+,32+,33+,34+,35+,36?,38+,46+,47?/m1/s1
InChIKeyOSWBQMZDMFYWBC-KCEYNFEKSA-N
MW945.32 g/mol
LogP0.86
Rot. Bonds21

About (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide

(2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide (PubChem CID 163849224) has the molecular formula C47H62BClN8O10 and a molecular weight of 945.32 g/mol. Its IUPAC name is (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide
PubChem CID163849224
Molecular FormulaC47H62BClN8O10
Molecular Weight945.32 g/mol
Exact Mass944.44
IUPAC Name(2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide
SMILESC#C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)NC1(C(=O)N[C@@H](C)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C[C@H]1C(N)=O
InChIInChI=1S/C47H62BClN8O10/c1-7-33(42(63)57-47(24-32(47)39(51)60)44(65)53-26(3)48-66-36-23-30-22-35(45(30,4)5)46(36,6)67-48)55-43(64)38(25(2)58)56-41(62)34(10-8-9-20-50)54-37(59)19-21-52-40(61)29-13-11-27(12-14-29)28-15-17-31(49)18-16-28/h1,11-18,25-26,30,32-36,38,58H,8-10,19-24,50H2,2-6H3,(H2,51,60)(H,52,61)(H,53,65)(H,54,59)(H,55,64)(H,56,62)(H,57,63)/t25-,26+,30+,32+,33+,34+,35+,36?,38+,46+,47?/m1/s1
InChIKeyOSWBQMZDMFYWBC-KCEYNFEKSA-N
XLogP0.86
TPSA282.40 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.32
LogP ≤ 50.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide
CID 123841823
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide
CID 144791142
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-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]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide
CID 144791309
2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide
CID 123336576
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide
CID 153075615
6-amino-N-[1-[[1-[[6-amino-1-oxo-1-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethylamino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[4-(nonylamino)butanoylamino]hexanamide
CID 123941876
(2S)-6-amino-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[4-(nonylamino)butanoylamino]hexanamide
CID 144791329
N-[2-[[6-amino-1-[[(2S)-1-[[6-amino-1-oxo-1-[[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(4-butylphenyl)pyrimidine-5-carboxamide
CID 144791216
(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(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]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide
CID 158533202
(2R,5S,6R)-5-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]hexanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158877633
tert-butyl N-[6-[[amino-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]amino]-5-[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]propanoylamino]-6-oxohexyl]carbamate
CID 123770542
(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide
CID 144791124

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide?
The IUPAC name of (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide (CID 163849224) is (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide is C#C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)NC1(C(=O)N[C@@H](C)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C[C@H]1C(N)=O.
What is the InChIKey of (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide?
The InChIKey is OSWBQMZDMFYWBC-KCEYNFEKSA-N. The full InChI is InChI=1S/C47H62BClN8O10/c1-7-33(42(63)57-47(24-32(47)39(51)60)44(65)53-26(3)48-66-36-23-30-22-35(45(30,4)5)46(36,6)67-48)55-43(64)38(25(2)58)56-41(62)34(10-8-9-20-50)54-37(59)19-21-52-40(61)29-13-11-27(12-14-29)28-15-17-31(49)18-16-28/h1,11-18,25-26,30,32-36,38,58H,8-10,19-24,50H2,2-6H3,(H2,51,60)(H,52,61)(H,53,65)(H,54,59)(H,55,64)(H,56,62)(H,57,63)/t25-,26+,30+,32+,33+,34+,35+,36?,38+,46+,47?/m1/s1.
What are the key properties of (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide?
(2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide has a molecular weight of 945.32 g/mol, XLogP of 0.86, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[3-[[4-(4-chlorophenyl)benzoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]but-3-ynoyl]amino]-1-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 163849224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).