(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide

C54H89N9O11S — CID 154984299

IUPAC(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](C)C(C)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)COCCOCCN
InChIInChI=1S/C54H89N9O11S/c1-12-13-14-15-16-20-26-57-49(66)43(31-40-22-18-17-19-23-40)61-51(68)44(33-73-53(7,8)9)62-48(65)37(4)39(6)59-50(67)42(60-45(64)34-72-30-29-71-28-25-55)24-21-27-58-52(56)63-75(69,70)47-36(3)35(2)46-41(38(47)5)32-54(10,11)74-46/h17-19,22-23,37,39,42-44H,12-16,20-21,24-34,55H2,1-11H3,(H,57,66)(H,59,67)(H,60,64)(H,61,68)(H,62,65)(H3,56,58,63)/t37-,39?,42-,43-,44-/m0/s1
InChIKeyFIRUCWXZYSIHIR-FALLFQHNSA-N
MW1072.42 g/mol
LogP3.82
Rot. Bonds33

About (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide

(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide (PubChem CID 154984299) has the molecular formula C54H89N9O11S and a molecular weight of 1072.42 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide
PubChem CID154984299
Molecular FormulaC54H89N9O11S
Molecular Weight1072.42 g/mol
Exact Mass1071.64
IUPAC Name(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide
SMILESCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](C)C(C)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)COCCOCCN
InChIInChI=1S/C54H89N9O11S/c1-12-13-14-15-16-20-26-57-49(66)43(31-40-22-18-17-19-23-40)61-51(68)44(33-73-53(7,8)9)62-48(65)37(4)39(6)59-50(67)42(60-45(64)34-72-30-29-71-28-25-55)24-21-27-58-52(56)63-75(69,70)47-36(3)35(2)46-41(38(47)5)32-54(10,11)74-46/h17-19,22-23,37,39,42-44H,12-16,20-21,24-34,55H2,1-11H3,(H,57,66)(H,59,67)(H,60,64)(H,61,68)(H,62,65)(H3,56,58,63)/t37-,39?,42-,43-,44-/m0/s1
InChIKeyFIRUCWXZYSIHIR-FALLFQHNSA-N
XLogP3.82
TPSA292.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.42
LogP ≤ 53.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide with MolForge

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Related Compounds

H-Gln-Thr(1)-Thr(tBu)-Arg(Pbf)-Leu-Gln(Trt)-Tyr(tBu)-Ala-(1)
CID 56658119
Boc-Thr(Bn)-Arg(Pmc)-Bn
CID 56666512
Ac-Tyr(Bn)-Thr(Bn)-hArg(Pmc)-Bn
CID 56666513
(2R)-N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide
CID 156312526
N-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[1-[[1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide
CID 156312527
N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-[[(2S)-1-[[(1R)-1-(4-fluorophenyl)-2-[methyl(prop-2-enyl)amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-methyl-2-(2-methylpropanoylamino)pent-4-enamide
CID 156678512
deamino-Nle(N3)-Lys(Boc)-Ala-Ile-Arg(Pbf)(Pbf)-Gly-Asp(OtBu)(OtBu)-Thr(tBu)-Phe-Ala-N(prop-2-ynyl)Gly-Gly-OH
CID 42612250
(2S,8S)-21-azido-2-(4-((tert-butoxycarbonyl)amino)butyl)-4,7,10-trioxo-8-(3-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)propyl)-13,16,19-trioxa-3,6,9-triazahenicosan-1-oic acid
CID 91827273
allyl N2-(2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)ethyl)-Nw-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)-L-argininate
CID 134814634
cyclo(-Arg(Mtr)-Gly-Asp(OtBu)-D-Tyr(tBu)-Lys-)
CID 134826910
Ac-Lys(Boc)-Gly-Nle(N3)-Ser(tBu)-xiIle-Gln(Trt)(Trt)-Pra-Leu-Arg(Pbf)(Pbf)-NH2
CID 139212621
2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[[(2R)-2-[[(2S)-3-(2,2-dimethylpropanoyloxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]pentanoyl]amino]acetic acid
CID 139213591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide (CID 154984299) is (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide is CCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](C)C(C)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)COCCOCCN.
What is the InChIKey of (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide?
The InChIKey is FIRUCWXZYSIHIR-FALLFQHNSA-N. The full InChI is InChI=1S/C54H89N9O11S/c1-12-13-14-15-16-20-26-57-49(66)43(31-40-22-18-17-19-23-40)61-51(68)44(33-73-53(7,8)9)62-48(65)37(4)39(6)59-50(67)42(60-45(64)34-72-30-29-71-28-25-55)24-21-27-58-52(56)63-75(69,70)47-36(3)35(2)46-41(38(47)5)32-54(10,11)74-46/h17-19,22-23,37,39,42-44H,12-16,20-21,24-34,55H2,1-11H3,(H,57,66)(H,59,67)(H,60,64)(H,61,68)(H,62,65)(H3,56,58,63)/t37-,39?,42-,43-,44-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide?
(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide has a molecular weight of 1072.42 g/mol, XLogP of 3.82, 33 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-N-[(3S)-3-methyl-4-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 154984299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).