ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate

C30H47N3O6 — CID 11238110

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C30H47N3O6/c1-9-39-27(35)14-13-22(15-18(2)3)31-29(37)24(16-19(4)5)33-30(38)25(17-20(6)7)32-28(36)23-11-10-12-26(34)21(23)8/h10-14,18-20,22,24-25,34H,9,15-17H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)/b14-13+/t22-,24+,25+/m1/s1
InChIKeyXDPBUYIUROIKFZ-CACMQYGGSA-N
MW545.72 g/mol
LogP4.03
Rot. Bonds15

About ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate (PubChem CID 11238110) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate
PubChem CID11238110
Molecular FormulaC30H47N3O6
Molecular Weight545.72 g/mol
Exact Mass545.35
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C30H47N3O6/c1-9-39-27(35)14-13-22(15-18(2)3)31-29(37)24(16-19(4)5)33-30(38)25(17-20(6)7)32-28(36)23-11-10-12-26(34)21(23)8/h10-14,18-20,22,24-25,34H,9,15-17H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)/b14-13+/t22-,24+,25+/m1/s1
InChIKeyXDPBUYIUROIKFZ-CACMQYGGSA-N
XLogP4.03
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate (CID 11238110) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(O)c1C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate?
The InChIKey is XDPBUYIUROIKFZ-CACMQYGGSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-9-39-27(35)14-13-22(15-18(2)3)31-29(37)24(16-19(4)5)33-30(38)25(17-20(6)7)32-28(36)23-11-10-12-26(34)21(23)8/h10-14,18-20,22,24-25,34H,9,15-17H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)/b14-13+/t22-,24+,25+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate has a molecular weight of 545.72 g/mol, XLogP of 4.03, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate is sourced from PubChem (CID 11238110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).