(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid

C66H66N2O15S2 — CID 161010113

IUPAC(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid
SMILESCC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)Cc1ccc(-c2cc(-c3ccccc3)cs2)cc1.O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C33H35NO9S.C33H31NO6S/c1-20(35)24(11-13-30(37)38)16-28(36)27(12-14-31(39)40)34-33(43)25(18-32(41)42)15-21-7-9-23(10-8-21)29-17-26(19-44-29)22-5-3-2-4-6-22;35-29(18-23-5-4-6-24(17-23)19-33(39)40)28(14-16-32(37)38)34-31(36)15-11-22-9-12-26(13-10-22)30-20-27(21-41-30)25-7-2-1-3-8-25/h2-10,17,19,24-25,27H,11-16,18H2,1H3,(H,34,43)(H,37,38)(H,39,40)(H,41,42);1-10,12-13,17,20-21,28H,11,14-16,18-19H2,(H,34,36)(H,37,38)(H,39,40)/t24?,25-,27-;28-/m00/s1
InChIKeyTXAGXJPSQGBQHR-ZTPCZKDFSA-N
MW1191.39 g/mol
LogP10.90
Rot. Bonds32

About (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid

(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid (PubChem CID 161010113) has the molecular formula C66H66N2O15S2 and a molecular weight of 1191.39 g/mol. Its IUPAC name is (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid
PubChem CID161010113
Molecular FormulaC66H66N2O15S2
Molecular Weight1191.39 g/mol
Exact Mass1190.39
IUPAC Name(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid
SMILESCC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)Cc1ccc(-c2cc(-c3ccccc3)cs2)cc1.O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C33H35NO9S.C33H31NO6S/c1-20(35)24(11-13-30(37)38)16-28(36)27(12-14-31(39)40)34-33(43)25(18-32(41)42)15-21-7-9-23(10-8-21)29-17-26(19-44-29)22-5-3-2-4-6-22;35-29(18-23-5-4-6-24(17-23)19-33(39)40)28(14-16-32(37)38)34-31(36)15-11-22-9-12-26(13-10-22)30-20-27(21-41-30)25-7-2-1-3-8-25/h2-10,17,19,24-25,27H,11-16,18H2,1H3,(H,34,43)(H,37,38)(H,39,40)(H,41,42);1-10,12-13,17,20-21,28H,11,14-16,18-19H2,(H,34,36)(H,37,38)(H,39,40)/t24?,25-,27-;28-/m00/s1
InChIKeyTXAGXJPSQGBQHR-ZTPCZKDFSA-N
XLogP10.90
TPSA295.91 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001191.39
LogP ≤ 510.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid with MolForge

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Related Compounds

(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid
CID 161010114
(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid
CID 157228668
(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid
CID 159460749
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
(4S)-5-[(2-amino-2-oxoethyl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 130215250
(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid
CID 153273103
4-amino-5-[[5-amino-5-oxo-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]-5-oxopentanoic acid
CID 71075652
(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid?
The IUPAC name of (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid (CID 161010113) is (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid.
What is the SMILES notation for (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid?
The canonical SMILES for (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid is CC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)Cc1ccc(-c2cc(-c3ccccc3)cs2)cc1.O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)Cc1cccc(CC(=O)O)c1.
What is the InChIKey of (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid?
The InChIKey is TXAGXJPSQGBQHR-ZTPCZKDFSA-N. The full InChI is InChI=1S/C33H35NO9S.C33H31NO6S/c1-20(35)24(11-13-30(37)38)16-28(36)27(12-14-31(39)40)34-33(43)25(18-32(41)42)15-21-7-9-23(10-8-21)29-17-26(19-44-29)22-5-3-2-4-6-22;35-29(18-23-5-4-6-24(17-23)19-33(39)40)28(14-16-32(37)38)34-31(36)15-11-22-9-12-26(13-10-22)30-20-27(21-41-30)25-7-2-1-3-8-25/h2-10,17,19,24-25,27H,11-16,18H2,1H3,(H,34,43)(H,37,38)(H,39,40)(H,41,42);1-10,12-13,17,20-21,28H,11,14-16,18-19H2,(H,34,36)(H,37,38)(H,39,40)/t24?,25-,27-;28-/m00/s1.
What are the key properties of (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid?
(4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid has a molecular weight of 1191.39 g/mol, XLogP of 10.90, 32 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-acetyl-4-[[(2S)-2-(carboxymethyl)-3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl]amino]-5-oxodecanedioic acid;(4S)-6-[3-(carboxymethyl)phenyl]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]hexanoic acid is sourced from PubChem (CID 161010113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).