(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

C45H73N15O22 — CID 155531208

IUPAC(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C45H73N15O22/c1-16(2)6-20(53-43(80)26(13-33(69)70)58-45(82)35(18(5)62)60-36(73)19(46)8-28(47)63)38(75)52-21(7-17(3)4)39(76)55-24(11-31(50)66)41(78)59-27(15-61)44(81)56-23(10-30(49)65)40(77)57-25(12-32(67)68)42(79)54-22(9-29(48)64)37(74)51-14-34(71)72/h16-27,35,61-62H,6-15,46H2,1-5H3,(H2,47,63)(H2,48,64)(H2,49,65)(H2,50,66)(H,51,74)(H,52,75)(H,53,80)(H,54,79)(H,55,76)(H,56,81)(H,57,77)(H,58,82)(H,59,78)(H,60,73)(H,67,68)(H,69,70)(H,71,72)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,35?/m1/s1
InChIKeyDEBONFJQJNOWED-JMZARZCESA-N
MW1176.16 g/mol
LogP-11.21
Rot. Bonds39

About (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 155531208) has the molecular formula C45H73N15O22 and a molecular weight of 1176.16 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID155531208
Molecular FormulaC45H73N15O22
Molecular Weight1176.16 g/mol
Exact Mass1175.51
IUPAC Name(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C45H73N15O22/c1-16(2)6-20(53-43(80)26(13-33(69)70)58-45(82)35(18(5)62)60-36(73)19(46)8-28(47)63)38(75)52-21(7-17(3)4)39(76)55-24(11-31(50)66)41(78)59-27(15-61)44(81)56-23(10-30(49)65)40(77)57-25(12-32(67)68)42(79)54-22(9-29(48)64)37(74)51-14-34(71)72/h16-27,35,61-62H,6-15,46H2,1-5H3,(H2,47,63)(H2,48,64)(H2,49,65)(H2,50,66)(H,51,74)(H,52,75)(H,53,80)(H,54,79)(H,55,76)(H,56,81)(H,57,77)(H,58,82)(H,59,78)(H,60,73)(H,67,68)(H,69,70)(H,71,72)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,35?/m1/s1
InChIKeyDEBONFJQJNOWED-JMZARZCESA-N
XLogP-11.21
TPSA641.74 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.16
LogP ≤ 5-11.21
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

Analyze (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (CID 155531208) is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DEBONFJQJNOWED-JMZARZCESA-N. The full InChI is InChI=1S/C45H73N15O22/c1-16(2)6-20(53-43(80)26(13-33(69)70)58-45(82)35(18(5)62)60-36(73)19(46)8-28(47)63)38(75)52-21(7-17(3)4)39(76)55-24(11-31(50)66)41(78)59-27(15-61)44(81)56-23(10-30(49)65)40(77)57-25(12-32(67)68)42(79)54-22(9-29(48)64)37(74)51-14-34(71)72/h16-27,35,61-62H,6-15,46H2,1-5H3,(H2,47,63)(H2,48,64)(H2,49,65)(H2,50,66)(H,51,74)(H,52,75)(H,53,80)(H,54,79)(H,55,76)(H,56,81)(H,57,77)(H,58,82)(H,59,78)(H,60,73)(H,67,68)(H,69,70)(H,71,72)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,35?/m1/s1.
What are the key properties of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1176.16 g/mol, XLogP of -11.21, 39 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155531208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).