3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C52H86ClN15O17S3 — CID 123623892

About 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 123623892) has the molecular formula C52H86ClN15O17S3 and a molecular weight of 1325.00 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 123623892
• Molecular Formula: C52H86ClN15O17S3
• Molecular Weight: 1325.00 g/mol
• Exact Mass: 1323.52
• IUPAC Name: 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)SC(NC(=O)C(CCCCN)NC(=O)CCl)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(S)C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O
• InChI: InChI=1S/C52H86ClN15O17S3/c1-52(2,3)88-50(68-43(76)33(12-7-8-14-54)62-38(70)26-53)48(81)64-32(13-9-15-60-51(56)57)42(75)61-27-39(71)63-35(25-41(73)74)44(77)66-36(30-86)46(79)65-34(24-31-10-5-4-6-11-31)45(78)67-49(87)47(80)59-17-19-83-21-23-84-22-20-82-18-16-58-40(72)29-85-28-37(55)69/h4-6,10-11,32-36,49-50,86-87H,7-9,12-30,54H2,1-3H3,(H2,55,69)(H,58,72)(H,59,80)(H,61,75)(H,62,70)(H,63,71)(H,64,81)(H,65,79)(H,66,77)(H,67,78)(H,68,76)(H,73,74)(H4,56,57,60)
• InChIKey: WQQXZGWFSXXKRA-UHFFFAOYSA-N
• XLogP: -5.27
• TPSA: 498.73 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.00
LogP ≤ 5	-5.27
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 123623892) is 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is CC(C)(C)SC(NC(=O)C(CCCCN)NC(=O)CCl)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NC(S)C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O.

What is the InChIKey of 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is WQQXZGWFSXXKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86ClN15O17S3/c1-52(2,3)88-50(68-43(76)33(12-7-8-14-54)62-38(70)26-53)48(81)64-32(13-9-15-60-51(56)57)42(75)61-27-39(71)63-35(25-41(73)74)44(77)66-36(30-86)46(79)65-34(24-31-10-5-4-6-11-31)45(78)67-49(87)47(80)59-17-19-83-21-23-84-22-20-82-18-16-58-40(72)29-85-28-37(55)69/h4-6,10-11,32-36,49-50,86-87H,7-9,12-30,54H2,1-3H3,(H2,55,69)(H,58,72)(H,59,80)(H,61,75)(H,62,70)(H,63,71)(H,64,81)(H,65,79)(H,66,77)(H,67,78)(H,68,76)(H,73,74)(H4,56,57,60).

What are the key properties of 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1325.00 g/mol, XLogP of -5.27, 47 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[2-[[6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]-2-tert-butylsulfanylacetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[1-[[1-[[2-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-1-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123623892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).