ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate

C29H44N4O7 — CID 16724017

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]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](CC(C)C)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C29H44N4O7/c1-7-40-26(36)14-12-20(11-13-25(30)35)31-28(38)22(15-17(2)3)33-29(39)23(16-18(4)5)32-27(37)21-9-8-10-24(34)19(21)6/h8-10,12,14,17-18,20,22-23,34H,7,11,13,15-16H2,1-6H3,(H2,30,35)(H,31,38)(H,32,37)(H,33,39)/b14-12+/t20-,22-,23-/m0/s1
InChIKeyULELYYPFKCGLIT-YYKZPSHFSA-N
MW560.69 g/mol
LogP2.25
Rot. Bonds16

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate (PubChem CID 16724017) has the molecular formula C29H44N4O7 and a molecular weight of 560.69 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate
PubChem CID16724017
Molecular FormulaC29H44N4O7
Molecular Weight560.69 g/mol
Exact Mass560.32
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]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](CC(C)C)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C29H44N4O7/c1-7-40-26(36)14-12-20(11-13-25(30)35)31-28(38)22(15-17(2)3)33-29(39)23(16-18(4)5)32-27(37)21-9-8-10-24(34)19(21)6/h8-10,12,14,17-18,20,22-23,34H,7,11,13,15-16H2,1-6H3,(H2,30,35)(H,31,38)(H,32,37)(H,33,39)/b14-12+/t20-,22-,23-/m0/s1
InChIKeyULELYYPFKCGLIT-YYKZPSHFSA-N
XLogP2.25
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]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)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate (CID 16724017) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]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](CC(C)C)NC(=O)c1cccc(O)c1C.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is ULELYYPFKCGLIT-YYKZPSHFSA-N. The full InChI is InChI=1S/C29H44N4O7/c1-7-40-26(36)14-12-20(11-13-25(30)35)31-28(38)22(15-17(2)3)33-29(39)23(16-18(4)5)32-27(37)21-9-8-10-24(34)19(21)6/h8-10,12,14,17-18,20,22-23,34H,7,11,13,15-16H2,1-6H3,(H2,30,35)(H,31,38)(H,32,37)(H,33,39)/b14-12+/t20-,22-,23-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 560.69 g/mol, XLogP of 2.25, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 16724017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).