(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid

C31H55N5O11 — CID 172639482

IUPAC(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC1CC/C=C\CCC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C31H55N5O11/c1-23(2)27(28(38)35-25(29(39)40)11-8-13-33-30(32)41)36-26(37)12-15-43-17-19-45-21-22-46-20-18-44-16-14-34-31(42)47-24-9-6-4-3-5-7-10-24/h3-4,23-25,27H,5-22H2,1-2H3,(H,34,42)(H,35,38)(H,36,37)(H,39,40)(H3,32,33,41)/b4-3-/t24?,25-,27-/m0/s1
InChIKeyYGKHKNMDTRAICK-OLFMTWNWSA-N
MW673.80 g/mol
LogP1.22
Rot. Bonds25

About (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid (PubChem CID 172639482) has the molecular formula C31H55N5O11 and a molecular weight of 673.80 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid
PubChem CID172639482
Molecular FormulaC31H55N5O11
Molecular Weight673.80 g/mol
Exact Mass673.39
IUPAC Name(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC1CC/C=C\CCC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C31H55N5O11/c1-23(2)27(28(38)35-25(29(39)40)11-8-13-33-30(32)41)36-26(37)12-15-43-17-19-45-21-22-46-20-18-44-16-14-34-31(42)47-24-9-6-4-3-5-7-10-24/h3-4,23-25,27H,5-22H2,1-2H3,(H,34,42)(H,35,38)(H,36,37)(H,39,40)(H3,32,33,41)/b4-3-/t24?,25-,27-/m0/s1
InChIKeyYGKHKNMDTRAICK-OLFMTWNWSA-N
XLogP1.22
TPSA225.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
(2S)-2-[[(2R)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 154803604
2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
CID 169185203
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 137334019
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167312923
(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide
CID 174192697
3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid
CID 169491139
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167238
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2R)-1-[[1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 170202880
[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 139308754
2-acetamido-6-amino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide;ethane
CID 168924871

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid (CID 172639482) is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC1CC/C=C\CCC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid?
The InChIKey is YGKHKNMDTRAICK-OLFMTWNWSA-N. The full InChI is InChI=1S/C31H55N5O11/c1-23(2)27(28(38)35-25(29(39)40)11-8-13-33-30(32)41)36-26(37)12-15-43-17-19-45-21-22-46-20-18-44-16-14-34-31(42)47-24-9-6-4-3-5-7-10-24/h3-4,23-25,27H,5-22H2,1-2H3,(H,34,42)(H,35,38)(H,36,37)(H,39,40)(H3,32,33,41)/b4-3-/t24?,25-,27-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid has a molecular weight of 673.80 g/mol, XLogP of 1.22, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 172639482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).