(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 175744656) has the molecular formula C59H91N15O20S and a molecular weight of 1362.53 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID	175744656
Molecular Formula	C59H91N15O20S
Molecular Weight	1362.53 g/mol
Exact Mass	1361.63
IUPAC Name	(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChI	InChI=1S/C59H91N15O20S/c1-8-28(4)45(70-49(83)33(60)18-19-40(61)77)58(92)74-21-13-17-39(74)53(87)71-47(31(7)76)56(90)72-46(30(6)75)55(89)68-37(26-95)51(85)64-29(5)48(82)66-34(23-41(62)78)50(84)67-35(24-43(80)81)57(91)73-20-12-16-38(73)52(86)69-44(27(2)3)54(88)63-25-42(79)65-36(59(93)94)22-32-14-10-9-11-15-32/h9-11,14-15,27-31,33-39,44-47,75-76,95H,8,12-13,16-26,60H2,1-7H3,(H2,61,77)(H2,62,78)(H,63,88)(H,64,85)(H,65,79)(H,66,82)(H,67,84)(H,68,89)(H,69,86)(H,70,83)(H,71,87)(H,72,90)(H,80,81)(H,93,94)/t28-,29-,30+,31+,33-,34-,35-,36-,37-,38-,39-,44-,45-,46-,47-/m0/s1
InChIKey	WLPJGBSQPSZKDA-VOEJJKJBSA-N
XLogP	-6.87
TPSA	558.88 Å²
H-Bond Donors	18
H-Bond Acceptors	20
Rotatable Bonds	38
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.53
LogP ≤ 5	-6.87
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 175744656) is (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is WLPJGBSQPSZKDA-VOEJJKJBSA-N. The full InChI is InChI=1S/C59H91N15O20S/c1-8-28(4)45(70-49(83)33(60)18-19-40(61)77)58(92)74-21-13-17-39(74)53(87)71-47(31(7)76)56(90)72-46(30(6)75)55(89)68-37(26-95)51(85)64-29(5)48(82)66-34(23-41(62)78)50(84)67-35(24-43(80)81)57(91)73-20-12-16-38(73)52(86)69-44(27(2)3)54(88)63-25-42(79)65-36(59(93)94)22-32-14-10-9-11-15-32/h9-11,14-15,27-31,33-39,44-47,75-76,95H,8,12-13,16-26,60H2,1-7H3,(H2,61,77)(H2,62,78)(H,63,88)(H,64,85)(H,65,79)(H,66,82)(H,67,84)(H,68,89)(H,69,86)(H,70,83)(H,71,87)(H,72,90)(H,80,81)(H,93,94)/t28-,29-,30+,31+,33-,34-,35-,36-,37-,38-,39-,44-,45-,46-,47-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

Where does this data come from?

All data for (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 175744656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).