(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

C52H85N15O24 — CID 175819987

IUPAC(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C52H85N15O24/c1-21(2)17-30(48(87)66-32(20-68)50(89)65-31(18-34(54)71)49(88)62-28(10-15-38(77)78)45(84)59-25(42(56)81)8-13-36(73)74)64-47(86)27(9-14-37(75)76)60-43(82)23(5)58-35(72)19-57-44(83)26(7-12-33(53)70)61-46(85)29(11-16-39(79)80)63-52(91)41(24(6)69)67-51(90)40(55)22(3)4/h21-32,40-41,68-69H,7-20,55H2,1-6H3,(H2,53,70)(H2,54,71)(H2,56,81)(H,57,83)(H,58,72)(H,59,84)(H,60,82)(H,61,85)(H,62,88)(H,63,91)(H,64,86)(H,65,89)(H,66,87)(H,67,90)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,40-,41-/m0/s1
InChIKeyGJEXTTALFAHULK-CRULSAAASA-N
MW1304.33 g/mol
LogP-9.54
Rot. Bonds45

About (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 175819987) has the molecular formula C52H85N15O24 and a molecular weight of 1304.33 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
PubChem CID175819987
Molecular FormulaC52H85N15O24
Molecular Weight1304.33 g/mol
Exact Mass1303.59
IUPAC Name(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C52H85N15O24/c1-21(2)17-30(48(87)66-32(20-68)50(89)65-31(18-34(54)71)49(88)62-28(10-15-38(77)78)45(84)59-25(42(56)81)8-13-36(73)74)64-47(86)27(9-14-37(75)76)60-43(82)23(5)58-35(72)19-57-44(83)26(7-12-33(53)70)61-46(85)29(11-16-39(79)80)63-52(91)41(24(6)69)67-51(90)40(55)22(3)4/h21-32,40-41,68-69H,7-20,55H2,1-6H3,(H2,53,70)(H2,54,71)(H2,56,81)(H,57,83)(H,58,72)(H,59,84)(H,60,82)(H,61,85)(H,62,88)(H,63,91)(H,64,86)(H,65,89)(H,66,87)(H,67,90)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,40-,41-/m0/s1
InChIKeyGJEXTTALFAHULK-CRULSAAASA-N
XLogP-9.54
TPSA665.05 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds45
Heavy Atoms91
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.33
LogP ≤ 5-9.54
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Analyze (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (CID 175819987) is (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is GJEXTTALFAHULK-CRULSAAASA-N. The full InChI is InChI=1S/C52H85N15O24/c1-21(2)17-30(48(87)66-32(20-68)50(89)65-31(18-34(54)71)49(88)62-28(10-15-38(77)78)45(84)59-25(42(56)81)8-13-36(73)74)64-47(86)27(9-14-37(75)76)60-43(82)23(5)58-35(72)19-57-44(83)26(7-12-33(53)70)61-46(85)29(11-16-39(79)80)63-52(91)41(24(6)69)67-51(90)40(55)22(3)4/h21-32,40-41,68-69H,7-20,55H2,1-6H3,(H2,53,70)(H2,54,71)(H2,56,81)(H,57,83)(H,58,72)(H,59,84)(H,60,82)(H,61,85)(H,62,88)(H,63,91)(H,64,86)(H,65,89)(H,66,87)(H,67,90)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,40-,41-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1304.33 g/mol, XLogP of -9.54, 45 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175819987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).