ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate

C32H57N3O5 — CID 156858122

IUPACethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
SMILESC=CCCCCC(CCCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(CC=C)C(=O)NC)C(=O)OCC
InChIInChI=1S/C32H57N3O5/c1-8-12-14-16-18-21-25(20-17-15-13-9-2)30(37)34-27(22-24(5)6)31(38)35-28(32(39)40-11-4)23-26(19-10-3)29(36)33-7/h9-10,24-28H,2-3,8,11-23H2,1,4-7H3,(H,33,36)(H,34,37)(H,35,38)/t25?,26?,27-,28-/m0/s1
InChIKeyXVSIKYSYXPKGEG-PAIGMYNKSA-N
MW563.82 g/mol
LogP5.62
Rot. Bonds24

About ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate

ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate (PubChem CID 156858122) has the molecular formula C32H57N3O5 and a molecular weight of 563.82 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
PubChem CID156858122
Molecular FormulaC32H57N3O5
Molecular Weight563.82 g/mol
Exact Mass563.43
IUPAC Nameethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
SMILESC=CCCCCC(CCCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(CC=C)C(=O)NC)C(=O)OCC
InChIInChI=1S/C32H57N3O5/c1-8-12-14-16-18-21-25(20-17-15-13-9-2)30(37)34-27(22-24(5)6)31(38)35-28(32(39)40-11-4)23-26(19-10-3)29(36)33-7/h9-10,24-28H,2-3,8,11-23H2,1,4-7H3,(H,33,36)(H,34,37)(H,35,38)/t25?,26?,27-,28-/m0/s1
InChIKeyXVSIKYSYXPKGEG-PAIGMYNKSA-N
XLogP5.62
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.82
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
CID 156858074
(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid
CID 156858036
methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
CID 101146041
N-[6-amino-1-[[1-[[1-[[1-[[6-amino-1-[[4-methyl-1-[[1-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide
CID 20670494
N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide
CID 58811054
N-heptan-2-ylhept-6-enamide
CID 166754138
ethyl 2-but-3-enylheptanoate
CID 141221895
ethyl 2-ethyloct-7-enoate
CID 175101308
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
2-prop-2-enyloctadecaneperoxoic acid
CID 87139819

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate (CID 156858122) is ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate is C=CCCCCC(CCCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(CC=C)C(=O)NC)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate?
The InChIKey is XVSIKYSYXPKGEG-PAIGMYNKSA-N. The full InChI is InChI=1S/C32H57N3O5/c1-8-12-14-16-18-21-25(20-17-15-13-9-2)30(37)34-27(22-24(5)6)31(38)35-28(32(39)40-11-4)23-26(19-10-3)29(36)33-7/h9-10,24-28H,2-3,8,11-23H2,1,4-7H3,(H,33,36)(H,34,37)(H,35,38)/t25?,26?,27-,28-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate?
ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate has a molecular weight of 563.82 g/mol, XLogP of 5.62, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate is sourced from PubChem (CID 156858122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).