(4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C48H70N10O20 — CID 10170653

About (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10170653) has the molecular formula C48H70N10O20 and a molecular weight of 1107.14 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10170653
• Molecular Formula: C48H70N10O20
• Molecular Weight: 1107.14 g/mol
• Exact Mass: 1106.48
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O)C(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C
• InChI: InChI=1S/C48H70N10O20/c1-5-7-27(39(69)34-8-6-17-58(34)48(78)38(23(2)3)57-43(73)29(14-16-37(67)68)53-42(72)28(51-24(4)62)13-15-36(65)66)40(70)47(77)50-19-35(64)52-32(21-60)45(75)56-33(22-61)46(76)54-30(18-25-9-11-26(63)12-10-25)44(74)55-31(20-59)41(49)71/h9-12,23,27-34,38,59-61,63H,5-8,13-22H2,1-4H3,(H2,49,71)(H,50,77)(H,51,62)(H,52,64)(H,53,72)(H,54,76)(H,55,74)(H,56,75)(H,57,73)(H,65,66)(H,67,68)/t27-,28+,29+,30+,31+,32-,33+,34+,38?/m1/s1
• InChIKey: UESVVNMZEPAXFN-DMQWLHQGSA-N
• XLogP: -6.14
• TPSA: 485.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.14
LogP ≤ 5	-6.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10170653) is (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O)C(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C.

What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UESVVNMZEPAXFN-DMQWLHQGSA-N. The full InChI is InChI=1S/C48H70N10O20/c1-5-7-27(39(69)34-8-6-17-58(34)48(78)38(23(2)3)57-43(73)29(14-16-37(67)68)53-42(72)28(51-24(4)62)13-15-36(65)66)40(70)47(77)50-19-35(64)52-32(21-60)45(75)56-33(22-61)46(76)54-30(18-25-9-11-26(63)12-10-25)44(74)55-31(20-59)41(49)71/h9-12,23,27-34,38,59-61,63H,5-8,13-22H2,1-4H3,(H2,49,71)(H,50,77)(H,51,62)(H,52,64)(H,53,72)(H,54,76)(H,55,74)(H,56,75)(H,57,73)(H,65,66)(H,67,68)/t27-,28+,29+,30+,31+,32-,33+,34+,38?/m1/s1.

What are the key properties of (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1107.14 g/mol, XLogP of -6.14, 34 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[(2R)-2-[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetyl]pentanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10170653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).