(4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid

C30H48N4O11 — CID 70541476

IUPAC(4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)O)C(N)=O)[C@H](O)[C@@H](COC(=O)C23CC4CC(CC(C4)C2)C3)O[C@@H]1O
InChIInChI=1S/C30H48N4O11/c1-14(12-34(27(40)15(2)31)20(26(32)39)4-5-22(36)37)44-25-23(33-16(3)35)28(41)45-21(24(25)38)13-43-29(42)30-9-17-6-18(10-30)8-19(7-17)11-30/h14-15,17-21,23-25,28,38,41H,4-13,31H2,1-3H3,(H2,32,39)(H,33,35)(H,36,37)/t14?,15-,17?,18?,19?,20+,21+,23+,24+,25+,28-,30?/m0/s1
InChIKeyYFQTZAKQXOQFDZ-RINKPRCASA-N
MW640.73 g/mol
LogP-1.00
Rot. Bonds14

About (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 70541476) has the molecular formula C30H48N4O11 and a molecular weight of 640.73 g/mol. Its IUPAC name is (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID70541476
Molecular FormulaC30H48N4O11
Molecular Weight640.73 g/mol
Exact Mass640.33
IUPAC Name(4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)O)C(N)=O)[C@H](O)[C@@H](COC(=O)C23CC4CC(CC(C4)C2)C3)O[C@@H]1O
InChIInChI=1S/C30H48N4O11/c1-14(12-34(27(40)15(2)31)20(26(32)39)4-5-22(36)37)44-25-23(33-16(3)35)28(41)45-21(24(25)38)13-43-29(42)30-9-17-6-18(10-30)8-19(7-17)11-30/h14-15,17-21,23-25,28,38,41H,4-13,31H2,1-3H3,(H2,32,39)(H,33,35)(H,36,37)/t14?,15-,17?,18?,19?,20+,21+,23+,24+,25+,28-,30?/m0/s1
InChIKeyYFQTZAKQXOQFDZ-RINKPRCASA-N
XLogP-1.00
TPSA241.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Related Compounds

(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 54533164
(2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 22819454
(2S)-2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-amino-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 18608210
(4R)-4-[[(3R,4R,5S,6R)-3-acetamido-4-[(1R)-1-carboxyethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 175691997
2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropylamino]acetic acid;(4R)-4,5-diamino-5-oxopentanoic acid
CID 70354995
(2R)-5-amino-2-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
CID 70463718
(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-2-[(3R,4R,5S,6R)-3-acetyl-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]pentanedioic acid
CID 57041759
2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate
CID 22819748
(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 58753378
(2R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 7058171
(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 24798720
2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
CID 66729509

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 70541476) is (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)O)C(N)=O)[C@H](O)[C@@H](COC(=O)C23CC4CC(CC(C4)C2)C3)O[C@@H]1O.
What is the InChIKey of (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is YFQTZAKQXOQFDZ-RINKPRCASA-N. The full InChI is InChI=1S/C30H48N4O11/c1-14(12-34(27(40)15(2)31)20(26(32)39)4-5-22(36)37)44-25-23(33-16(3)35)28(41)45-21(24(25)38)13-43-29(42)30-9-17-6-18(10-30)8-19(7-17)11-30/h14-15,17-21,23-25,28,38,41H,4-13,31H2,1-3H3,(H2,32,39)(H,33,35)(H,36,37)/t14?,15-,17?,18?,19?,20+,21+,23+,24+,25+,28-,30?/m0/s1.
What are the key properties of (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid?
(4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 640.73 g/mol, XLogP of -1.00, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(adamantane-1-carbonyloxymethyl)-3,6-dihydroxyoxan-4-yl]oxypropyl-[(2S)-2-aminopropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 70541476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).