(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

C55H97N17O18S2 — CID 134826391

About (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 134826391) has the molecular formula C55H97N17O18S2 and a molecular weight of 1348.62 g/mol. Its IUPAC name is (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 134826391
• Molecular Formula: C55H97N17O18S2
• Molecular Weight: 1348.62 g/mol
• Exact Mass: 1347.66
• IUPAC Name: (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C55H97N17O18S2/c1-26(2)22-30(57)44(79)64-34(17-21-92-7)47(82)66-33(15-16-40(76)77)46(81)69-37(25-91)50(85)65-32(13-10-19-61-55(59)60)45(80)67-35(23-39(58)75)49(84)68-36(24-73)53(88)72-20-11-14-38(72)51(86)70-41(27(3)4)52(87)62-28(5)43(78)63-31(12-8-9-18-56)48(83)71-42(29(6)74)54(89)90/h26-38,41-42,73-74,91H,8-25,56-57H2,1-7H3,(H2,58,75)(H,62,87)(H,63,78)(H,64,79)(H,65,85)(H,66,82)(H,67,80)(H,68,84)(H,69,81)(H,70,86)(H,71,83)(H,76,77)(H,89,90)(H4,59,60,61)/t28-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,41-,42-/m0/s1
• InChIKey: JLLBYRUGVWRQOJ-CEEAUYILSA-N
• XLogP: -7.06
• TPSA: 585.90 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.62
LogP ≤ 5	-7.06
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (CID 134826391) is (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C.

What is the InChIKey of (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is JLLBYRUGVWRQOJ-CEEAUYILSA-N. The full InChI is InChI=1S/C55H97N17O18S2/c1-26(2)22-30(57)44(79)64-34(17-21-92-7)47(82)66-33(15-16-40(76)77)46(81)69-37(25-91)50(85)65-32(13-10-19-61-55(59)60)45(80)67-35(23-39(58)75)49(84)68-36(24-73)53(88)72-20-11-14-38(72)51(86)70-41(27(3)4)52(87)62-28(5)43(78)63-31(12-8-9-18-56)48(83)71-42(29(6)74)54(89)90/h26-38,41-42,73-74,91H,8-25,56-57H2,1-7H3,(H2,58,75)(H,62,87)(H,63,78)(H,64,79)(H,65,85)(H,66,82)(H,67,80)(H,68,84)(H,69,81)(H,70,86)(H,71,83)(H,76,77)(H,89,90)(H4,59,60,61)/t28-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,41-,42-/m0/s1.

What are the key properties of (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1348.62 g/mol, XLogP of -7.06, 44 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134826391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).