(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 24809040) has the molecular formula C52H83N18O25PS and a molecular weight of 1423.38 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID	24809040
Molecular Formula	C52H83N18O25PS
Molecular Weight	1423.38 g/mol
Exact Mass	1422.52
IUPAC Name	(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILES	CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(N)=O
InChI	InChI=1S/C52H83N18O25PS/c1-22(2)41(68-47(86)24(11-33(53)73)61-37(77)15-57-36(76)14-56-35(75)9-5-4-8-32-42-30(21-97-32)67-52(91)69-42)50(89)66-28(19-72)48(87)64-26(13-40(80)81)45(84)59-17-39(79)63-29(20-95-96(92,93)94)51(90)70-10-6-7-31(70)49(88)65-25(12-34(54)74)46(85)60-23(3)44(83)58-16-38(78)62-27(18-71)43(55)82/h22-32,41-42,71-72H,4-21H2,1-3H3,(H2,53,73)(H2,54,74)(H2,55,82)(H,56,75)(H,57,76)(H,58,83)(H,59,84)(H,60,85)(H,61,77)(H,62,78)(H,63,79)(H,64,87)(H,65,88)(H,66,89)(H,68,86)(H,80,81)(H2,67,69,91)(H2,92,93,94)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,41-,42-/m0/s1
InChIKey	MZUSWDZCBHYKHJ-UWAFKASJSA-N
XLogP	-12.47
TPSA	684.43 Å²
H-Bond Donors	22
H-Bond Acceptors	23
Rotatable Bonds	42
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.38
LogP ≤ 5	-12.47
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 24809040) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is MZUSWDZCBHYKHJ-UWAFKASJSA-N. The full InChI is InChI=1S/C52H83N18O25PS/c1-22(2)41(68-47(86)24(11-33(53)73)61-37(77)15-57-36(76)14-56-35(75)9-5-4-8-32-42-30(21-97-32)67-52(91)69-42)50(89)66-28(19-72)48(87)64-26(13-40(80)81)45(84)59-17-39(79)63-29(20-95-96(92,93)94)51(90)70-10-6-7-31(70)49(88)65-25(12-34(54)74)46(85)60-23(3)44(83)58-16-38(78)62-27(18-71)43(55)82/h22-32,41-42,71-72H,4-21H2,1-3H3,(H2,53,73)(H2,54,74)(H2,55,82)(H,56,75)(H,57,76)(H,58,83)(H,59,84)(H,60,85)(H,61,77)(H,62,78)(H,63,79)(H,64,87)(H,65,88)(H,66,89)(H,68,86)(H,80,81)(H2,67,69,91)(H2,92,93,94)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,41-,42-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 24809040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).