5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C50H66ClN11O18S — CID 144630533

IUPAC5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESC=CCOCC(NC(=O)CCl)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(COCC=C)C(=O)NC(CS)C(N)=O
InChIInChI=1S/C50H66ClN11O18S/c1-3-16-79-24-35(56-39(65)22-51)49(77)58-32(18-27-8-6-5-7-9-27)46(74)57-30(14-15-41(67)68)44(72)54-23-40(66)55-31(19-28-10-12-29(63)13-11-28)45(73)60-34(21-42(69)70)48(76)59-33(20-38(52)64)47(75)61-36(25-80-17-4-2)50(78)62-37(26-81)43(53)71/h3-13,30-37,63,81H,1-2,14-26H2,(H2,52,64)(H2,53,71)(H,54,72)(H,55,66)(H,56,65)(H,57,74)(H,58,77)(H,59,76)(H,60,73)(H,61,75)(H,62,78)(H,67,68)(H,69,70)
InChIKeyBIVCVKGJRXUYDX-UHFFFAOYSA-N
MW1176.66 g/mol
LogP-4.55
Rot. Bonds39

About 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 144630533) has the molecular formula C50H66ClN11O18S and a molecular weight of 1176.66 g/mol. Its IUPAC name is 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID144630533
Molecular FormulaC50H66ClN11O18S
Molecular Weight1176.66 g/mol
Exact Mass1175.40
IUPAC Name5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESC=CCOCC(NC(=O)CCl)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(COCC=C)C(=O)NC(CS)C(N)=O
InChIInChI=1S/C50H66ClN11O18S/c1-3-16-79-24-35(56-39(65)22-51)49(77)58-32(18-27-8-6-5-7-9-27)46(74)57-30(14-15-41(67)68)44(72)54-23-40(66)55-31(19-28-10-12-29(63)13-11-28)45(73)60-34(21-42(69)70)48(76)59-33(20-38(52)64)47(75)61-36(25-80-17-4-2)50(78)62-37(26-81)43(53)71/h3-13,30-37,63,81H,1-2,14-26H2,(H2,52,64)(H2,53,71)(H,54,72)(H,55,66)(H,56,65)(H,57,74)(H,58,77)(H,59,76)(H,60,73)(H,61,75)(H,62,78)(H,67,68)(H,69,70)
InChIKeyBIVCVKGJRXUYDX-UHFFFAOYSA-N
XLogP-4.55
TPSA461.37 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.66
LogP ≤ 5-4.55
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 11422778
(2S)-2-amino-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-(4-hydroxyphenyl)butanamide
CID 10228854
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 46195741
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 10463833
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 19952155
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19953051
(4S)-4-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 100928083
(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175711201
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 19951749
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697923
4-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18255402
5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 22653793

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 144630533) is 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is C=CCOCC(NC(=O)CCl)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(COCC=C)C(=O)NC(CS)C(N)=O.
What is the InChIKey of 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is BIVCVKGJRXUYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66ClN11O18S/c1-3-16-79-24-35(56-39(65)22-51)49(77)58-32(18-27-8-6-5-7-9-27)46(74)57-30(14-15-41(67)68)44(72)54-23-40(66)55-31(19-28-10-12-29(63)13-11-28)45(73)60-34(21-42(69)70)48(76)59-33(20-38(52)64)47(75)61-36(25-80-17-4-2)50(78)62-37(26-81)43(53)71/h3-13,30-37,63,81H,1-2,14-26H2,(H2,52,64)(H2,53,71)(H,54,72)(H,55,66)(H,56,65)(H,57,74)(H,58,77)(H,59,76)(H,60,73)(H,61,75)(H,62,78)(H,67,68)(H,69,70).
What are the key properties of 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1176.66 g/mol, XLogP of -4.55, 39 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[1-[[1-[[4-amino-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-prop-2-enoxypropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[2-[(2-chloroacetyl)amino]-3-prop-2-enoxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 144630533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).