(7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid

C41H65N9O28P2 — CID 5489954

About (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid

(7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid (PubChem CID 5489954) has the molecular formula C41H65N9O28P2 and a molecular weight of 1193.95 g/mol. Its IUPAC name is (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid
• PubChem CID: 5489954
• Molecular Formula: C41H65N9O28P2
• Molecular Weight: 1193.95 g/mol
• Exact Mass: 1193.34
• IUPAC Name: (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid
• SMILES: CC(=O)N[C@@](C)(C(=O)N[C@@H](CCC(C(=O)CC[C@H](N)C(=O)O)C(N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)C(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C41H65N9O28P2/c1-14(32(58)46-15(2)35(60)61)45-33(59)20(8-6-18(25(43)37(64)65)21(52)9-7-19(42)36(62)63)47-39(67)41(5,49-17(4)51)31(57)16(3)75-30-26(44)38(66)77-23(28(30)55)13-74-80(71,72)78-79(69,70)73-12-22-27(54)29(56)34(76-22)50-11-10-24(53)48-40(50)68/h10-11,14-16,18-20,22-23,25-30,34,38,54-56,66H,6-9,12-13,42-44H2,1-5H3,(H,45,59)(H,46,58)(H,47,67)(H,49,51)(H,60,61)(H,62,63)(H,64,65)(H,69,70)(H,71,72)(H,48,53,68)/t14-,15-,16?,18?,19+,20+,22-,23-,25?,26-,27-,28-,29-,30-,34?,38+,41-/m1/s1
• InChIKey: KWIBRHGQCHIETC-CWSFPBCASA-N
• XLogP: -7.80
• TPSA: 606.26 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.95
LogP ≤ 5	-7.80
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid?

The IUPAC name of (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid (CID 5489954) is (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid.

What is the SMILES notation for (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid?

The canonical SMILES for (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid is CC(=O)N[C@@](C)(C(=O)N[C@@H](CCC(C(=O)CC[C@H](N)C(=O)O)C(N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)C(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid?

The InChIKey is KWIBRHGQCHIETC-CWSFPBCASA-N. The full InChI is InChI=1S/C41H65N9O28P2/c1-14(32(58)46-15(2)35(60)61)45-33(59)20(8-6-18(25(43)37(64)65)21(52)9-7-19(42)36(62)63)47-39(67)41(5,49-17(4)51)31(57)16(3)75-30-26(44)38(66)77-23(28(30)55)13-74-80(71,72)78-79(69,70)73-12-22-27(54)29(56)34(76-22)50-11-10-24(53)48-40(50)68/h10-11,14-16,18-20,22-23,25-30,34,38,54-56,66H,6-9,12-13,42-44H2,1-5H3,(H,45,59)(H,46,58)(H,47,67)(H,49,51)(H,60,61)(H,62,63)(H,64,65)(H,69,70)(H,71,72)(H,48,53,68)/t14-,15-,16?,18?,19+,20+,22-,23-,25?,26-,27-,28-,29-,30-,34?,38+,41-/m1/s1.

What are the key properties of (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid?

(7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid has a molecular weight of 1193.95 g/mol, XLogP of -7.80, 31 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(3S)-3-[[(2R)-2-acetamido-4-[(2R,3S,4R,5R,6S)-5-amino-2-[[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-2-methyl-3-oxopentanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2,7-diamino-4-oxooctanedioic acid is sourced from PubChem (CID 5489954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).