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

C46H70BN9O7 — CID 149071603

IUPACN-[(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
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)NC3(C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](N)B4OC5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)CC3)cc2)cc1
InChIInChI=1S/C46H70BN9O7/c1-5-6-11-28-14-16-29(17-15-28)30-18-20-31(21-19-30)38(57)52-34(13-8-10-25-49)40(59)56-46(22-23-46)42(61)54-37(50)41(60)53-33(12-7-9-24-48)39(58)55-43(51)47-62-36-27-32-26-35(44(32,2)3)45(36,4)63-47/h14-21,32-37,43H,5-13,22-27,48-51H2,1-4H3,(H,52,57)(H,53,60)(H,54,61)(H,55,58)(H,56,59)/t32-,33-,34-,35-,36?,37+,43+,45-/m0/s1
InChIKeyQNZQKYLLVHKHFO-HRSZVBCOSA-N
MW871.93 g/mol
LogP2.26
Rot. Bonds23

About 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

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 (PubChem CID 149071603) has the molecular formula C46H70BN9O7 and a molecular weight of 871.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID149071603
Molecular FormulaC46H70BN9O7
Molecular Weight871.93 g/mol
Exact Mass871.55
IUPAC NameN-[(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
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)NC3(C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](N)B4OC5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)CC3)cc2)cc1
InChIInChI=1S/C46H70BN9O7/c1-5-6-11-28-14-16-29(17-15-28)30-18-20-31(21-19-30)38(57)52-34(13-8-10-25-49)40(59)56-46(22-23-46)42(61)54-37(50)41(60)53-33(12-7-9-24-48)39(58)55-43(51)47-62-36-27-32-26-35(44(32,2)3)45(36,4)63-47/h14-21,32-37,43H,5-13,22-27,48-51H2,1-4H3,(H,52,57)(H,53,60)(H,54,61)(H,55,58)(H,56,59)/t32-,33-,34-,35-,36?,37+,43+,45-/m0/s1
InChIKeyQNZQKYLLVHKHFO-HRSZVBCOSA-N
XLogP2.26
TPSA268.04 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.93
LogP ≤ 52.26
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
N-[4-amino-1-[[1-[[1-[[6-amino-1-[[amino-(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-methyl-3-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide
CID 123702342
N-[(2S)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-butylphenyl)benzamide
CID 149225639
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
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
2-methylpropyl (2R)-2-[[(4S)-5-[[(1R)-1-amino-2-[[(2S)-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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]propanoate
CID 146767359
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)-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-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride
CID 162339661
(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
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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)NC3(C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](N)B4OC5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)CC3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is QNZQKYLLVHKHFO-HRSZVBCOSA-N. The full InChI is InChI=1S/C46H70BN9O7/c1-5-6-11-28-14-16-29(17-15-28)30-18-20-31(21-19-30)38(57)52-34(13-8-10-25-49)40(59)56-46(22-23-46)42(61)54-37(50)41(60)53-33(12-7-9-24-48)39(58)55-43(51)47-62-36-27-32-26-35(44(32,2)3)45(36,4)63-47/h14-21,32-37,43H,5-13,22-27,48-51H2,1-4H3,(H,52,57)(H,53,60)(H,54,61)(H,55,58)(H,56,59)/t32-,33-,34-,35-,36?,37+,43+,45-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 871.93 g/mol, XLogP of 2.26, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149071603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).