(E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C53H100N6O8 — CID 142814059

IUPAC(E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCC(C)NC(CC)(CC)C(=O)NC(CC(C)C)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC)(CC)NC(CC)CC
InChIInChI=1S/C28H53N3O4.C25H47N3O4/c1-12-22(13-2)30-28(14-3,15-4)27(34)29-23(17-19(6)7)25(32)31(11)24(20(8)9)18-21(10)26(33)35-16-5;1-11-19(9)27-25(12-2,13-3)24(32)26-20(14-16(4)5)22(29)28(10)21(17(6)7)15-18(8)23(30)31/h18-20,22-24,30H,12-17H2,1-11H3,(H,29,34);15-17,19-21,27H,11-14H2,1-10H3,(H,26,32)(H,30,31)/b21-18+;18-15+/t23?,24-;19?,20?,21-/m11/s1
InChIKeyPSIQAXOGYXFZRO-BKSXSLMJSA-N
MW949.42 g/mol
LogP8.82
Rot. Bonds30

About (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

(E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 142814059) has the molecular formula C53H100N6O8 and a molecular weight of 949.42 g/mol. Its IUPAC name is (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Name(E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID142814059
Molecular FormulaC53H100N6O8
Molecular Weight949.42 g/mol
Exact Mass948.76
IUPAC Name(E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCC(C)NC(CC)(CC)C(=O)NC(CC(C)C)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC)(CC)NC(CC)CC
InChIInChI=1S/C28H53N3O4.C25H47N3O4/c1-12-22(13-2)30-28(14-3,15-4)27(34)29-23(17-19(6)7)25(32)31(11)24(20(8)9)18-21(10)26(33)35-16-5;1-11-19(9)27-25(12-2,13-3)24(32)26-20(14-16(4)5)22(29)28(10)21(17(6)7)15-18(8)23(30)31/h18-20,22-24,30H,12-17H2,1-11H3,(H,29,34);15-17,19-21,27H,11-14H2,1-10H3,(H,26,32)(H,30,31)/b21-18+;18-15+/t23?,24-;19?,20?,21-/m11/s1
InChIKeyPSIQAXOGYXFZRO-BKSXSLMJSA-N
XLogP8.82
TPSA186.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.42
LogP ≤ 58.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Related Compounds

ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142813439
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031967
ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 159983853
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91365640
(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58649961
ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91043529
(4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90728445
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91447782
ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 89283222
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 142814059) is (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCC(C)NC(CC)(CC)C(=O)NC(CC(C)C)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(CC)(CC)NC(CC)CC.
What is the InChIKey of (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is PSIQAXOGYXFZRO-BKSXSLMJSA-N. The full InChI is InChI=1S/C28H53N3O4.C25H47N3O4/c1-12-22(13-2)30-28(14-3,15-4)27(34)29-23(17-19(6)7)25(32)31(11)24(20(8)9)18-21(10)26(33)35-16-5;1-11-19(9)27-25(12-2,13-3)24(32)26-20(14-16(4)5)22(29)28(10)21(17(6)7)15-18(8)23(30)31/h18-20,22-24,30H,12-17H2,1-11H3,(H,29,34);15-17,19-21,27H,11-14H2,1-10H3,(H,26,32)(H,30,31)/b21-18+;18-15+/t23?,24-;19?,20?,21-/m11/s1.
What are the key properties of (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
(E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 949.42 g/mol, XLogP of 8.82, 30 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 142814059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).