(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C60H92N12O26S2 — CID 10374313

About (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10374313) has the molecular formula C60H92N12O26S2 and a molecular weight of 1461.59 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10374313
• Molecular Formula: C60H92N12O26S2
• Molecular Weight: 1461.59 g/mol
• Exact Mass: 1460.57
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(N)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=S
• InChI: InChI=1S/C60H92N12O26S2/c1-25(2)20-38(70-54(85)36(66-28(5)73)16-18-45(82)83)56(87)65-26(3)53(84)69-37(15-17-42(61)79)55(86)71-46(58(89)64-22-44(81)72-19-13-14-39(72)57(88)63-21-43(62)80)27(4)92-60-48(68-30(7)100)52(96-35(12)78)50(94-33(10)76)41(98-60)24-91-59-47(67-29(6)99)51(95-34(11)77)49(93-32(9)75)40(97-59)23-90-31(8)74/h25-27,36-41,46-52,59-60H,13-24H2,1-12H3,(H2,61,79)(H2,62,80)(H,63,88)(H,64,89)(H,65,87)(H,66,73)(H,67,99)(H,68,100)(H,69,84)(H,70,85)(H,71,86)(H,82,83)/t26-,27+,36-,37-,38-,39-,40+,41+,46-,47+,48+,49-,50-,51+,52+,59-,60-/m0/s1
• InChIKey: ZHGRWLRKUYDVRM-JKGVYMFDSA-N
• XLogP: -4.89
• TPSA: 539.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.59
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 10374313) is (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(N)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=S.

What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZHGRWLRKUYDVRM-JKGVYMFDSA-N. The full InChI is InChI=1S/C60H92N12O26S2/c1-25(2)20-38(70-54(85)36(66-28(5)73)16-18-45(82)83)56(87)65-26(3)53(84)69-37(15-17-42(61)79)55(86)71-46(58(89)64-22-44(81)72-19-13-14-39(72)57(88)63-21-43(62)80)27(4)92-60-48(68-30(7)100)52(96-35(12)78)50(94-33(10)76)41(98-60)24-91-59-47(67-29(6)99)51(95-34(11)77)49(93-32(9)75)40(97-59)23-90-31(8)74/h25-27,36-41,46-52,59-60H,13-24H2,1-12H3,(H2,61,79)(H2,62,80)(H,63,88)(H,64,89)(H,65,87)(H,66,73)(H,67,99)(H,68,100)(H,69,84)(H,70,85)(H,71,86)(H,82,83)/t26-,27+,36-,37-,38-,39-,40+,41+,46-,47+,48+,49-,50-,51+,52+,59-,60-/m0/s1.

What are the key properties of (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1461.59 g/mol, XLogP of -4.89, 37 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-[[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(ethanethioylamino)oxan-2-yl]oxymethyl]-3-(ethanethioylamino)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10374313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).