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

C44H68BN9O7 — CID 144791216

IUPACN-[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
SMILESCCCCc1ccc(-c2ncc(C(=O)NCC(=O)NC(CCCCN)C(=O)N[C@@H](C)C(=O)NC(CCCCN)C(=O)N[C@@H](C)B3O[C@@H]4CC5CC(C5(C)C)[C@]4(C)O3)cn2)cc1
InChIInChI=1S/C44H68BN9O7/c1-7-8-13-29-16-18-30(19-17-29)38-48-24-31(25-49-38)40(57)50-26-37(55)53-33(14-9-11-20-46)41(58)51-27(2)39(56)54-34(15-10-12-21-47)42(59)52-28(3)45-60-36-23-32-22-35(43(32,4)5)44(36,6)61-45/h16-19,24-25,27-28,32-36H,7-15,20-23,26,46-47H2,1-6H3,(H,50,57)(H,51,58)(H,52,59)(H,53,55)(H,54,56)/t27-,28-,32?,33?,34?,35?,36+,44-/m0/s1
InChIKeyGKGIQSRAOLDIBL-HJNFEPKVSA-N
MW845.90 g/mol
LogP2.72
Rot. Bonds23

About 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

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 (PubChem CID 144791216) has the molecular formula C44H68BN9O7 and a molecular weight of 845.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID144791216
Molecular FormulaC44H68BN9O7
Molecular Weight845.90 g/mol
Exact Mass845.53
IUPAC NameN-[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
SMILESCCCCc1ccc(-c2ncc(C(=O)NCC(=O)NC(CCCCN)C(=O)N[C@@H](C)C(=O)NC(CCCCN)C(=O)N[C@@H](C)B3O[C@@H]4CC5CC(C5(C)C)[C@]4(C)O3)cn2)cc1
InChIInChI=1S/C44H68BN9O7/c1-7-8-13-29-16-18-30(19-17-29)38-48-24-31(25-49-38)40(57)50-26-37(55)53-33(14-9-11-20-46)41(58)51-27(2)39(56)54-34(15-10-12-21-47)42(59)52-28(3)45-60-36-23-32-22-35(43(32,4)5)44(36,6)61-45/h16-19,24-25,27-28,32-36H,7-15,20-23,26,46-47H2,1-6H3,(H,50,57)(H,51,58)(H,52,59)(H,53,55)(H,54,56)/t27-,28-,32?,33?,34?,35?,36+,44-/m0/s1
InChIKeyGKGIQSRAOLDIBL-HJNFEPKVSA-N
XLogP2.72
TPSA241.78 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.90
LogP ≤ 52.72
H-Bond Donors ≤ 57
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 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]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]-2-methyl-4-oxononanamide
CID 159063507
(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
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-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-[(2S)-6-amino-1-[[1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,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]carbamoyl]cyclopropyl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide
CID 149071603
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,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]-2-(4-butylphenyl)-1,3-thiazole-5-carboxamide
CID 148761356
(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
(2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-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]-2-methyl-4-oxooctanediamide
CID 161494002
(2R)-N-[(2R,5S)-9-amino-1-[[(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]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide
CID 159601123
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(-c2ncc(C(=O)NCC(=O)NC(CCCCN)C(=O)N[C@@H](C)C(=O)NC(CCCCN)C(=O)N[C@@H](C)B3O[C@@H]4CC5CC(C5(C)C)[C@]4(C)O3)cn2)cc1.
What is the InChIKey of 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?
The InChIKey is GKGIQSRAOLDIBL-HJNFEPKVSA-N. The full InChI is InChI=1S/C44H68BN9O7/c1-7-8-13-29-16-18-30(19-17-29)38-48-24-31(25-49-38)40(57)50-26-37(55)53-33(14-9-11-20-46)41(58)51-27(2)39(56)54-34(15-10-12-21-47)42(59)52-28(3)45-60-36-23-32-22-35(43(32,4)5)44(36,6)61-45/h16-19,24-25,27-28,32-36H,7-15,20-23,26,46-47H2,1-6H3,(H,50,57)(H,51,58)(H,52,59)(H,53,55)(H,54,56)/t27-,28-,32?,33?,34?,35?,36+,44-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 845.90 g/mol, XLogP of 2.72, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144791216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).