2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide

C62H98ClN15O17S2 — CID 123479075

About 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide

2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide (PubChem CID 123479075) has the molecular formula C62H98ClN15O17S2 and a molecular weight of 1425.14 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
• PubChem CID: 123479075
• Molecular Formula: C62H98ClN15O17S2
• Molecular Weight: 1425.14 g/mol
• Exact Mass: 1423.64
• IUPAC Name: 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
• SMILES: CCCC(NC(=O)CSCC(NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CSCC(=O)C(C)CC)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O)C(C)CC)C(=O)NCCNC(=O)CCl
• InChI: InChI=1S/C62H98ClN15O17S2/c1-9-13-39(54(87)68-22-21-67-51(85)27-63)71-52(86)32-97-29-44(70-36(8)79)59(92)73-42(25-37-15-17-38(80)18-16-37)58(91)77-53(35(7)11-3)61(94)72-40(19-20-48(64)82)56(89)74-43(26-49(65)83)57(90)76-45(30-96-31-47(81)34(6)10-2)62(95)78-23-12-14-46(78)60(93)75-41(24-33(4)5)55(88)69-28-50(66)84/h15-18,33-35,39-46,53,80H,9-14,19-32H2,1-8H3,(H2,64,82)(H2,65,83)(H2,66,84)(H,67,85)(H,68,87)(H,69,88)(H,70,79)(H,71,86)(H,72,94)(H,73,92)(H,74,89)(H,75,93)(H,76,90)(H,77,91)
• InChIKey: GOLBXWZIYOVEEJ-UHFFFAOYSA-N
• XLogP: -2.99
• TPSA: 506.98 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.14
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide?

The IUPAC name of 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide (CID 123479075) is 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide.

What is the SMILES notation for 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide?

The canonical SMILES for 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide is CCCC(NC(=O)CSCC(NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CSCC(=O)C(C)CC)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O)C(C)CC)C(=O)NCCNC(=O)CCl.

What is the InChIKey of 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide?

The InChIKey is GOLBXWZIYOVEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H98ClN15O17S2/c1-9-13-39(54(87)68-22-21-67-51(85)27-63)71-52(86)32-97-29-44(70-36(8)79)59(92)73-42(25-37-15-17-38(80)18-16-37)58(91)77-53(35(7)11-3)61(94)72-40(19-20-48(64)82)56(89)74-43(26-49(65)83)57(90)76-45(30-96-31-47(81)34(6)10-2)62(95)78-23-12-14-46(78)60(93)75-41(24-33(4)5)55(88)69-28-50(66)84/h15-18,33-35,39-46,53,80H,9-14,19-32H2,1-8H3,(H2,64,82)(H2,65,83)(H2,66,84)(H,67,85)(H,68,87)(H,69,88)(H,70,79)(H,71,86)(H,72,94)(H,73,92)(H,74,89)(H,75,93)(H,76,90)(H,77,91).

What are the key properties of 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide?

2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide has a molecular weight of 1425.14 g/mol, XLogP of -2.99, 46 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-acetamido-3-[2-[[1-[2-[(2-chloroacetyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[4-amino-1-[[1-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3-methyl-2-oxopentyl)sulfanyl-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide is sourced from PubChem (CID 123479075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).