(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

C40H50N8O12S — CID 162846884

IUPAC(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
SMILESCSCC[C@@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H]1Cc2cc(O)ccc2[C@H](C)N1
InChIInChI=1S/C40H50N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-10,12,14,16,19-21,28-31,33,37,42,49-51H,11,13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19-/t20-,21-,28+,29-,30-,31+,33-,37-/m0/s1
InChIKeyUTIFRWPUJPPZEZ-ULYYURGISA-N
MW866.95 g/mol
LogP-0.09
Rot. Bonds16

About (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

(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 (PubChem CID 162846884) has the molecular formula C40H50N8O12S and a molecular weight of 866.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162846884
Molecular FormulaC40H50N8O12S
Molecular Weight866.95 g/mol
Exact Mass866.33
IUPAC Name(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
SMILESCSCC[C@@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H]1Cc2cc(O)ccc2[C@H](C)N1
InChIInChI=1S/C40H50N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-10,12,14,16,19-21,28-31,33,37,42,49-51H,11,13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19-/t20-,21-,28+,29-,30-,31+,33-,37-/m0/s1
InChIKeyUTIFRWPUJPPZEZ-ULYYURGISA-N
XLogP-0.09
TPSA293.75 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.95
LogP ≤ 5-0.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H]1Cc2cc(O)ccc2[C@H](C)N1.
What is the InChIKey of (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?
The InChIKey is UTIFRWPUJPPZEZ-ULYYURGISA-N. The full InChI is InChI=1S/C40H50N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-10,12,14,16,19-21,28-31,33,37,42,49-51H,11,13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19-/t20-,21-,28+,29-,30-,31+,33-,37-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 866.95 g/mol, XLogP of -0.09, 16 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162846884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).