(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

C36H64N18O13S4 — CID 85469988

About (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 85469988) has the molecular formula C36H64N18O13S4 and a molecular weight of 1085.29 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 85469988
• Molecular Formula: C36H64N18O13S4
• Molecular Weight: 1085.29 g/mol
• Exact Mass: 1084.38
• IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C36H64N18O13S4/c37-15(11-68)27(59)50-18(7-23(38)55)28(60)46-9-25(57)48-16(3-1-5-44-35(40)41)30(62)52-21(13-70)33(65)53-20(12-69)32(64)51-19(8-24(39)56)29(61)47-10-26(58)49-17(4-2-6-45-36(42)43)31(63)54-22(14-71)34(66)67/h15-22,68-71H,1-14,37H2,(H2,38,55)(H2,39,56)(H,46,60)(H,47,61)(H,48,57)(H,49,58)(H,50,59)(H,51,64)(H,52,62)(H,53,65)(H,54,63)(H,66,67)(H4,40,41,44)(H4,42,43,45)/t15-,16-,17-,18-,19-,20-,21-,22-/m0/s1
• InChIKey: SXKURVLVMZREPI-JOFXYRRGSA-N
• XLogP: -10.40
• TPSA: 540.20 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.29
LogP ≤ 5	-10.40
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	19

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 (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (CID 85469988) is (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is SXKURVLVMZREPI-JOFXYRRGSA-N. The full InChI is InChI=1S/C36H64N18O13S4/c37-15(11-68)27(59)50-18(7-23(38)55)28(60)46-9-25(57)48-16(3-1-5-44-35(40)41)30(62)52-21(13-70)33(65)53-20(12-69)32(64)51-19(8-24(39)56)29(61)47-10-26(58)49-17(4-2-6-45-36(42)43)31(63)54-22(14-71)34(66)67/h15-22,68-71H,1-14,37H2,(H2,38,55)(H2,39,56)(H,46,60)(H,47,61)(H,48,57)(H,49,58)(H,50,59)(H,51,64)(H,52,62)(H,53,65)(H,54,63)(H,66,67)(H4,40,41,44)(H4,42,43,45)/t15-,16-,17-,18-,19-,20-,21-,22-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1085.29 g/mol, XLogP of -10.40, 35 rotatable bonds, 21 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 85469988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).