2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid

C39H49N5O9 — CID 91235274

IUPAC2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid
SMILESO=C(CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](NC(=O)C(O)=C1C=CC=CC1)C1CCCCC1)NC(C(=O)O)=C1C=CC=CC1
InChIInChI=1S/C39H49N5O9/c45-30(43-32(39(52)53)26-12-6-2-7-13-26)22-40-37(50)34(47)28(20-23-16-17-23)41-35(48)29(21-24-18-19-24)42-36(49)31(25-10-4-1-5-11-25)44-38(51)33(46)27-14-8-3-9-15-27/h2-3,6-9,12,14,23-25,28-29,31,46H,1,4-5,10-11,13,15-22H2,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,51)(H,52,53)/t28?,29-,31-/m0/s1
InChIKeyOGIPRJKGKVXTDG-DSMFHGBCSA-N
MW731.85 g/mol
LogP2.61
Rot. Bonds17

About 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid

2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid (PubChem CID 91235274) has the molecular formula C39H49N5O9 and a molecular weight of 731.85 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid
PubChem CID91235274
Molecular FormulaC39H49N5O9
Molecular Weight731.85 g/mol
Exact Mass731.35
IUPAC Name2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid
SMILESO=C(CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](NC(=O)C(O)=C1C=CC=CC1)C1CCCCC1)NC(C(=O)O)=C1C=CC=CC1
InChIInChI=1S/C39H49N5O9/c45-30(43-32(39(52)53)26-12-6-2-7-13-26)22-40-37(50)34(47)28(20-23-16-17-23)41-35(48)29(21-24-18-19-24)42-36(49)31(25-10-4-1-5-11-25)44-38(51)33(46)27-14-8-3-9-15-27/h2-3,6-9,12,14,23-25,28-29,31,46H,1,4-5,10-11,13,15-22H2,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,51)(H,52,53)/t28?,29-,31-/m0/s1
InChIKeyOGIPRJKGKVXTDG-DSMFHGBCSA-N
XLogP2.61
TPSA220.10 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.85
LogP ≤ 52.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid (CID 91235274) is 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid is O=C(CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](NC(=O)C(O)=C1C=CC=CC1)C1CCCCC1)NC(C(=O)O)=C1C=CC=CC1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is OGIPRJKGKVXTDG-DSMFHGBCSA-N. The full InChI is InChI=1S/C39H49N5O9/c45-30(43-32(39(52)53)26-12-6-2-7-13-26)22-40-37(50)34(47)28(20-23-16-17-23)41-35(48)29(21-24-18-19-24)42-36(49)31(25-10-4-1-5-11-25)44-38(51)33(46)27-14-8-3-9-15-27/h2-3,6-9,12,14,23-25,28-29,31,46H,1,4-5,10-11,13,15-22H2,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,51)(H,52,53)/t28?,29-,31-/m0/s1.
What are the key properties of 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid?
2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 731.85 g/mol, XLogP of 2.61, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-ylidene-2-[[2-[[3-[[(2S)-2-[[(2S)-2-[(2-cyclohexa-2,4-dien-1-ylidene-2-hydroxyacetyl)amino]-2-cyclohexylacetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 91235274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).