ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate

C30H53N3O6 — CID 156858074

IUPACethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
SMILESC=CCCC(CCCCCCC)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(CC=C)C(=O)NC)C(=O)OCC
InChIInChI=1S/C30H53N3O6/c1-8-12-14-15-16-19-24(18-13-9-2)39-30(37)33-25(20-22(5)6)28(35)32-26(29(36)38-11-4)21-23(17-10-3)27(34)31-7/h9-10,22-26H,2-3,8,11-21H2,1,4-7H3,(H,31,34)(H,32,35)(H,33,37)/t23?,24?,25-,26-/m0/s1
InChIKeyCKAWNIGVPYARGV-HDLCADABSA-N
MW551.77 g/mol
LogP5.20
Rot. Bonds22

About ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate

ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate (PubChem CID 156858074) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
PubChem CID156858074
Molecular FormulaC30H53N3O6
Molecular Weight551.77 g/mol
Exact Mass551.39
IUPAC Nameethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
SMILESC=CCCC(CCCCCCC)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(CC=C)C(=O)NC)C(=O)OCC
InChIInChI=1S/C30H53N3O6/c1-8-12-14-15-16-19-24(18-13-9-2)39-30(37)33-25(20-22(5)6)28(35)32-26(29(36)38-11-4)21-23(17-10-3)27(34)31-7/h9-10,22-26H,2-3,8,11-21H2,1,4-7H3,(H,31,34)(H,32,35)(H,33,37)/t23?,24?,25-,26-/m0/s1
InChIKeyCKAWNIGVPYARGV-HDLCADABSA-N
XLogP5.20
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
CID 156858122
ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate
CID 156857901
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
(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
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
pentadecan-6-yl N-propan-2-ylcarbamate
CID 87949902
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
ethyl 2-but-3-enylheptanoate
CID 141221895
pentyl 2-(hexoxycarbonylamino)pent-4-enoate
CID 91691970
pentyl 2-(octoxycarbonylamino)pent-4-enoate
CID 91736081
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate (CID 156858074) is ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate is C=CCCC(CCCCCCC)OC(=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-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate?
The InChIKey is CKAWNIGVPYARGV-HDLCADABSA-N. The full InChI is InChI=1S/C30H53N3O6/c1-8-12-14-15-16-19-24(18-13-9-2)39-30(37)33-25(20-22(5)6)28(35)32-26(29(36)38-11-4)21-23(17-10-3)27(34)31-7/h9-10,22-26H,2-3,8,11-21H2,1,4-7H3,(H,31,34)(H,32,35)(H,33,37)/t23?,24?,25-,26-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate?
ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate has a molecular weight of 551.77 g/mol, XLogP of 5.20, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate is sourced from PubChem (CID 156858074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).