(2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

C59H75B2F6N7O20 — CID 174012551

IUPAC(2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCc1ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)C2C[C@H](NC(=O)c3cc4c(c(C(F)(F)F)c3)COB4O)[C@@H](NC(=O)c3cc4c(c(C(F)(F)F)c3)COB4O)C2)C(=O)O)cc1
InChIInChI=1S/C59H75B2F6N7O20/c1-35-5-7-36(8-6-35)54(80)71-14-17-89-19-22-91-33-52(78)69-12-15-87-18-21-90-32-51(77)70-13-16-88-20-23-92-34-53(79)72-46(57(83)84)4-2-3-11-68-50(76)10-9-49(75)37-28-47(73-55(81)38-24-42(58(62,63)64)40-30-93-60(85)44(40)26-38)48(29-37)74-56(82)39-25-43(59(65,66)67)41-31-94-61(86)45(41)27-39/h5-8,24-27,37,46-48,85-86H,2-4,9-23,28-34H2,1H3,(H,68,76)(H,69,78)(H,70,77)(H,71,80)(H,72,79)(H,73,81)(H,74,82)(H,83,84)/t46-,47-,48-/m0/s1
InChIKeyYHVLRLLHMPOPSK-QQVWZEJNSA-N
MW1337.89 g/mol
LogP-0.26
Rot. Bonds40

About (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

(2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 174012551) has the molecular formula C59H75B2F6N7O20 and a molecular weight of 1337.89 g/mol. Its IUPAC name is (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
PubChem CID174012551
Molecular FormulaC59H75B2F6N7O20
Molecular Weight1337.89 g/mol
Exact Mass1337.52
IUPAC Name(2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCc1ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)C2C[C@H](NC(=O)c3cc4c(c(C(F)(F)F)c3)COB4O)[C@@H](NC(=O)c3cc4c(c(C(F)(F)F)c3)COB4O)C2)C(=O)O)cc1
InChIInChI=1S/C59H75B2F6N7O20/c1-35-5-7-36(8-6-35)54(80)71-14-17-89-19-22-91-33-52(78)69-12-15-87-18-21-90-32-51(77)70-13-16-88-20-23-92-34-53(79)72-46(57(83)84)4-2-3-11-68-50(76)10-9-49(75)37-28-47(73-55(81)38-24-42(58(62,63)64)40-30-93-60(85)44(40)26-38)48(29-37)74-56(82)39-25-43(59(65,66)67)41-31-94-61(86)45(41)27-39/h5-8,24-27,37,46-48,85-86H,2-4,9-23,28-34H2,1H3,(H,68,76)(H,69,78)(H,70,77)(H,71,80)(H,72,79)(H,73,81)(H,74,82)(H,83,84)/t46-,47-,48-/m0/s1
InChIKeyYHVLRLLHMPOPSK-QQVWZEJNSA-N
XLogP-0.26
TPSA372.37 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.89
LogP ≤ 5-0.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide
CID 162051218
4-[10-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 145421411
5-[2-[2-[2-[2-[2-[2-[[1-carboxy-5-(propanoylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoic acid
CID 88913068
bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane)
CID 164988739
(2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 143937280
4-[11-[[5-[2-[2-[2-[2-[2-[2-[[6-[[1-carboxy-5-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-[11-(4-carboxyphenoxy)undecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-11-oxoundecoxy]benzoic acid
CID 123778326
(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 90261192
2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 143937243
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135385015
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135386277
2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159324032

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 174012551) is (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is Cc1ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)C2C[C@H](NC(=O)c3cc4c(c(C(F)(F)F)c3)COB4O)[C@@H](NC(=O)c3cc4c(c(C(F)(F)F)c3)COB4O)C2)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The InChIKey is YHVLRLLHMPOPSK-QQVWZEJNSA-N. The full InChI is InChI=1S/C59H75B2F6N7O20/c1-35-5-7-36(8-6-35)54(80)71-14-17-89-19-22-91-33-52(78)69-12-15-87-18-21-90-32-51(77)70-13-16-88-20-23-92-34-53(79)72-46(57(83)84)4-2-3-11-68-50(76)10-9-49(75)37-28-47(73-55(81)38-24-42(58(62,63)64)40-30-93-60(85)44(40)26-38)48(29-37)74-56(82)39-25-43(59(65,66)67)41-31-94-61(86)45(41)27-39/h5-8,24-27,37,46-48,85-86H,2-4,9-23,28-34H2,1H3,(H,68,76)(H,69,78)(H,70,77)(H,71,80)(H,72,79)(H,73,81)(H,74,82)(H,83,84)/t46-,47-,48-/m0/s1.
What are the key properties of (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
(2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 1337.89 g/mol, XLogP of -0.26, 40 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[4-[(3S,4S)-3,4-bis[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]cyclopentyl]-4-oxobutanoyl]amino]-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(4-methylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 174012551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).