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

C56H83N13O22 — CID 59897598

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

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 59897598) has the molecular formula C56H83N13O22 and a molecular weight of 1290.35 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 59897598
• Molecular Formula: C56H83N13O22
• Molecular Weight: 1290.35 g/mol
• Exact Mass: 1289.58
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C56H83N13O22/c1-7-9-31(62-53(88)38-10-8-21-69(38)56(91)45(27(4)5)68-54(89)44(26(2)3)67-50(85)34(17-20-42(77)78)63-48(83)32(60-28(6)71)16-19-41(75)76)46(81)55(90)59-24-40(74)61-33(15-18-39(57)73)49(84)65-36(23-43(79)80)52(87)64-35(22-29-11-13-30(72)14-12-29)51(86)66-37(25-70)47(58)82/h11-14,26-27,31-38,44-45,70,72H,7-10,15-25H2,1-6H3,(H2,57,73)(H2,58,82)(H,59,90)(H,60,71)(H,61,74)(H,62,88)(H,63,83)(H,64,87)(H,65,84)(H,66,86)(H,67,85)(H,68,89)(H,75,76)(H,77,78)(H,79,80)/t31-,32-,33-,34-,35?,36+,37-,38-,44-,45-/m0/s1
• InChIKey: DNVPHVQADWAGIT-FEUQOTKNSA-N
• XLogP: -5.95
• TPSA: 566.92 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 40
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.35
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 59897598) is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-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-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O.

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

The InChIKey is DNVPHVQADWAGIT-FEUQOTKNSA-N. The full InChI is InChI=1S/C56H83N13O22/c1-7-9-31(62-53(88)38-10-8-21-69(38)56(91)45(27(4)5)68-54(89)44(26(2)3)67-50(85)34(17-20-42(77)78)63-48(83)32(60-28(6)71)16-19-41(75)76)46(81)55(90)59-24-40(74)61-33(15-18-39(57)73)49(84)65-36(23-43(79)80)52(87)64-35(22-29-11-13-30(72)14-12-29)51(86)66-37(25-70)47(58)82/h11-14,26-27,31-38,44-45,70,72H,7-10,15-25H2,1-6H3,(H2,57,73)(H2,58,82)(H,59,90)(H,60,71)(H,61,74)(H,62,88)(H,63,83)(H,64,87)(H,65,84)(H,66,86)(H,67,85)(H,68,89)(H,75,76)(H,77,78)(H,79,80)/t31-,32-,33-,34-,35?,36+,37-,38-,44-,45-/m0/s1.

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

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1290.35 g/mol, XLogP of -5.95, 40 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59897598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).