2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

C28H37N7O10S — CID 163108341

IUPAC2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
SMILESCSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N
InChIInChI=1S/C28H37N7O10S/c1-14(29)22(24(40)30-13-17-12-20(37)25(45-17)35-8-6-21(38)33-28(35)44)34-23(39)18(7-9-46-2)31-27(43)32-19(26(41)42)11-15-4-3-5-16(36)10-15/h3-6,8,10,13-14,18-20,22,25,36-37H,7,9,11-12,29H2,1-2H3,(H,30,40)(H,34,39)(H,41,42)(H2,31,32,43)(H,33,38,44)/b17-13-/t14-,18?,19?,20+,22?,25+/m0/s1
InChIKeyDPIJHMXLNVIUNO-DXGABBHJSA-N
MW663.71 g/mol
LogP-1.57
Rot. Bonds14

About 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid (PubChem CID 163108341) has the molecular formula C28H37N7O10S and a molecular weight of 663.71 g/mol. Its IUPAC name is 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
PubChem CID163108341
Molecular FormulaC28H37N7O10S
Molecular Weight663.71 g/mol
Exact Mass663.23
IUPAC Name2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
SMILESCSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N
InChIInChI=1S/C28H37N7O10S/c1-14(29)22(24(40)30-13-17-12-20(37)25(45-17)35-8-6-21(38)33-28(35)44)34-23(39)18(7-9-46-2)31-27(43)32-19(26(41)42)11-15-4-3-5-16(36)10-15/h3-6,8,10,13-14,18-20,22,25,36-37H,7,9,11-12,29H2,1-2H3,(H,30,40)(H,34,39)(H,41,42)(H2,31,32,43)(H,33,38,44)/b17-13-/t14-,18?,19?,20+,22?,25+/m0/s1
InChIKeyDPIJHMXLNVIUNO-DXGABBHJSA-N
XLogP-1.57
TPSA267.20 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.71
LogP ≤ 5-1.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(1S,3S)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
CID 162846884
2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 57395472
2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[2-(ethoxycarbonylamino)-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 57397323
(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 118707786
2-[[1-[[3-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 162905106
2-[[1-[[3-[[2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163052505
2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[2-(2,4-dioxopyrimidin-1-yl)-2H-furan-5-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163116329
(2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
CID 171343458
(2S)-2-[[(2S)-1-[[1-[[(Z)-[(4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
CID 171356559
(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163043127
(2S)-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 122197468
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18237731

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid (CID 163108341) is 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid is CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N.
What is the InChIKey of 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid?
The InChIKey is DPIJHMXLNVIUNO-DXGABBHJSA-N. The full InChI is InChI=1S/C28H37N7O10S/c1-14(29)22(24(40)30-13-17-12-20(37)25(45-17)35-8-6-21(38)33-28(35)44)34-23(39)18(7-9-46-2)31-27(43)32-19(26(41)42)11-15-4-3-5-16(36)10-15/h3-6,8,10,13-14,18-20,22,25,36-37H,7,9,11-12,29H2,1-2H3,(H,30,40)(H,34,39)(H,41,42)(H2,31,32,43)(H,33,38,44)/b17-13-/t14-,18?,19?,20+,22?,25+/m0/s1.
What are the key properties of 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid?
2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid has a molecular weight of 663.71 g/mol, XLogP of -1.57, 14 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(3S)-3-amino-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 163108341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).