(2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

C39H47N9O12S — CID 171355594

About (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 171355594) has the molecular formula C39H47N9O12S and a molecular weight of 865.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 171355594
• Molecular Formula: C39H47N9O12S
• Molecular Weight: 865.92 g/mol
• Exact Mass: 865.31
• IUPAC Name: (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CN(C[C@H](NC(=O)[C@H](CCS(C)=O)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)C(=O)[C@@H](N)Cc1cccc(O)c1
• InChI: InChI=1S/C39H47N9O12S/c1-47(35(54)26(40)15-21-6-5-7-23(49)14-21)20-30(33(52)42-19-24-17-31(50)36(60-24)48-12-10-32(51)46-39(48)58)43-34(53)28(11-13-61(2)59)44-38(57)45-29(37(55)56)16-22-18-41-27-9-4-3-8-25(22)27/h3-10,12,14,18-19,26,28-31,36,41,49-50H,11,13,15-17,20,40H2,1-2H3,(H,42,52)(H,43,53)(H,55,56)(H2,44,45,57)(H,46,51,58)/b24-19-/t26-,28-,29-,30-,31+,36+,61?/m0/s1
• InChIKey: FQIRAHPSMFRXQP-MATZMOHBSA-N
• XLogP: -1.39
• TPSA: 320.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.92
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 171355594) is (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is CN(C[C@H](NC(=O)[C@H](CCS(C)=O)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)C(=O)[C@@H](N)Cc1cccc(O)c1.

What is the InChIKey of (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is FQIRAHPSMFRXQP-MATZMOHBSA-N. The full InChI is InChI=1S/C39H47N9O12S/c1-47(35(54)26(40)15-21-6-5-7-23(49)14-21)20-30(33(52)42-19-24-17-31(50)36(60-24)48-12-10-32(51)46-39(48)58)43-34(53)28(11-13-61(2)59)44-38(57)45-29(37(55)56)16-22-18-41-27-9-4-3-8-25(22)27/h3-10,12,14,18-19,26,28-31,36,41,49-50H,11,13,15-17,20,40H2,1-2H3,(H,42,52)(H,43,53)(H,55,56)(H2,44,45,57)(H,46,51,58)/b24-19-/t26-,28-,29-,30-,31+,36+,61?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 865.92 g/mol, XLogP of -1.39, 18 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[[(2S)-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 171355594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).