(2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide

C34H54N8O13 — CID 10919829

IUPAC(2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C34H54N8O13/c1-5-15(2)26(42-32(52)20(35)10-18-6-8-19(46)9-7-18)34(54)40-21(33(53)38-16(3)31(51)41-22(13-43)30(36)50)11-25(47)37-12-23-27(39-17(4)45)29(49)28(48)24(14-44)55-23/h6-9,15-16,20-24,26-29,43-44,46,48-49H,5,10-14,35H2,1-4H3,(H2,36,50)(H,37,47)(H,38,53)(H,39,45)(H,40,54)(H,41,51)(H,42,52)/t15-,16-,20-,21-,22-,23-,24+,26-,27-,28+,29+/m0/s1
InChIKeyYAUILPFINQMFOA-GZFYWCRESA-N
MW782.85 g/mol
LogP-5.76
Rot. Bonds20

About (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide

(2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide (PubChem CID 10919829) has the molecular formula C34H54N8O13 and a molecular weight of 782.85 g/mol. Its IUPAC name is (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide
PubChem CID10919829
Molecular FormulaC34H54N8O13
Molecular Weight782.85 g/mol
Exact Mass782.38
IUPAC Name(2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C34H54N8O13/c1-5-15(2)26(42-32(52)20(35)10-18-6-8-19(46)9-7-18)34(54)40-21(33(53)38-16(3)31(51)41-22(13-43)30(36)50)11-25(47)37-12-23-27(39-17(4)45)29(49)28(48)24(14-44)55-23/h6-9,15-16,20-24,26-29,43-44,46,48-49H,5,10-14,35H2,1-4H3,(H2,36,50)(H,37,47)(H,38,53)(H,39,45)(H,40,54)(H,41,51)(H,42,52)/t15-,16-,20-,21-,22-,23-,24+,26-,27-,28+,29+/m0/s1
InChIKeyYAUILPFINQMFOA-GZFYWCRESA-N
XLogP-5.76
TPSA354.09 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.85
LogP ≤ 5-5.76
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide?
The IUPAC name of (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide (CID 10919829) is (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide?
The canonical SMILES for (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide is CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide?
The InChIKey is YAUILPFINQMFOA-GZFYWCRESA-N. The full InChI is InChI=1S/C34H54N8O13/c1-5-15(2)26(42-32(52)20(35)10-18-6-8-19(46)9-7-18)34(54)40-21(33(53)38-16(3)31(51)41-22(13-43)30(36)50)11-25(47)37-12-23-27(39-17(4)45)29(49)28(48)24(14-44)55-23/h6-9,15-16,20-24,26-29,43-44,46,48-49H,5,10-14,35H2,1-4H3,(H2,36,50)(H,37,47)(H,38,53)(H,39,45)(H,40,54)(H,41,51)(H,42,52)/t15-,16-,20-,21-,22-,23-,24+,26-,27-,28+,29+/m0/s1.
What are the key properties of (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide?
(2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide has a molecular weight of 782.85 g/mol, XLogP of -5.76, 20 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]butanediamide is sourced from PubChem (CID 10919829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).