(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

C44H83BN8O8 — CID 144791329

IUPAC(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
SMILESCCCCCCCCCNCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O
InChIInChI=1S/C44H83BN8O8/c1-8-9-10-11-12-13-18-25-48-26-19-22-37(55)51-33(20-14-16-23-46)41(58)53-38(30(3)54)42(59)49-29(2)39(56)52-34(21-15-17-24-47)40(57)50-31(4)45-60-36-28-32-27-35(43(32,5)6)44(36,7)61-45/h29-36,38,48,54H,8-28,46-47H2,1-7H3,(H,49,59)(H,50,57)(H,51,55)(H,52,56)(H,53,58)/t29-,30+,31-,32-,33-,34-,35-,36+,38-,44-/m0/s1
InChIKeyPWRLPTOJAHAEPF-XZWVZKIBSA-N
MW863.01 g/mol
LogP2.48
Rot. Bonds31

About (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

(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 (PubChem CID 144791329) has the molecular formula C44H83BN8O8 and a molecular weight of 863.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144791329
Molecular FormulaC44H83BN8O8
Molecular Weight863.01 g/mol
Exact Mass862.64
IUPAC Name(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
SMILESCCCCCCCCCNCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O
InChIInChI=1S/C44H83BN8O8/c1-8-9-10-11-12-13-18-25-48-26-19-22-37(55)51-33(20-14-16-23-46)41(58)53-38(30(3)54)42(59)49-29(2)39(56)52-34(21-15-17-24-47)40(57)50-31(4)45-60-36-28-32-27-35(43(32,5)6)44(36,7)61-45/h29-36,38,48,54H,8-28,46-47H2,1-7H3,(H,49,59)(H,50,57)(H,51,55)(H,52,56)(H,53,58)/t29-,30+,31-,32-,33-,34-,35-,36+,38-,44-/m0/s1
InChIKeyPWRLPTOJAHAEPF-XZWVZKIBSA-N
XLogP2.48
TPSA248.26 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.01
LogP ≤ 52.48
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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]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]hexanamide
CID 123322405
N-[6-amino-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]-1-oxohexan-2-yl]-4-hexylpiperazine-2-carboxamide
CID 123770226
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
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
6-amino-2-[[2-[[2-[[2-[3-(decylamino)propanoylamino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide;butan-1-amine
CID 144791224
(2S)-2-(aminomethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide
CID 158002874
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
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
(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
(2R)-2-(4-aminobutyl)-N-[(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]-4,8-dioxononadecanamide
CID 159617172
(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-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]heptanamide
CID 147757718

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCNCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is PWRLPTOJAHAEPF-XZWVZKIBSA-N. The full InChI is InChI=1S/C44H83BN8O8/c1-8-9-10-11-12-13-18-25-48-26-19-22-37(55)51-33(20-14-16-23-46)41(58)53-38(30(3)54)42(59)49-29(2)39(56)52-34(21-15-17-24-47)40(57)50-31(4)45-60-36-28-32-27-35(43(32,5)6)44(36,7)61-45/h29-36,38,48,54H,8-28,46-47H2,1-7H3,(H,49,59)(H,50,57)(H,51,55)(H,52,56)(H,53,58)/t29-,30+,31-,32-,33-,34-,35-,36+,38-,44-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 863.01 g/mol, XLogP of 2.48, 31 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144791329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).