ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate

C25H36N4O5 — CID 16724386

IUPACethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C25H36N4O5/c1-4-34-23(31)12-10-19(9-11-22(26)30)28-25(33)21(13-16(2)3)29-24(32)20-14-17-7-5-6-8-18(17)15-27-20/h5-8,10,12,16,19-21,27H,4,9,11,13-15H2,1-3H3,(H2,26,30)(H,28,33)(H,29,32)/b12-10+/t19-,20-,21-/m0/s1
InChIKeyKDZFWMKTTHPDPH-XILNNULGSA-N
MW472.59 g/mol
LogP1.10
Rot. Bonds12

About ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate (PubChem CID 16724386) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate
PubChem CID16724386
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C25H36N4O5/c1-4-34-23(31)12-10-19(9-11-22(26)30)28-25(33)21(13-16(2)3)29-24(32)20-14-17-7-5-6-8-18(17)15-27-20/h5-8,10,12,16,19-21,27H,4,9,11,13-15H2,1-3H3,(H2,26,30)(H,28,33)(H,29,32)/b12-10+/t19-,20-,21-/m0/s1
InChIKeyKDZFWMKTTHPDPH-XILNNULGSA-N
XLogP1.10
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.10
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)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate (CID 16724386) is ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is KDZFWMKTTHPDPH-XILNNULGSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-4-34-23(31)12-10-19(9-11-22(26)30)28-25(33)21(13-16(2)3)29-24(32)20-14-17-7-5-6-8-18(17)15-27-20/h5-8,10,12,16,19-21,27H,4,9,11,13-15H2,1-3H3,(H2,26,30)(H,28,33)(H,29,32)/b12-10+/t19-,20-,21-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 472.59 g/mol, XLogP of 1.10, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-4-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 16724386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).