[4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate

C52H76N12O12S2 — CID 137399948

About [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate

[4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate (PubChem CID 137399948) has the molecular formula C52H76N12O12S2 and a molecular weight of 1125.39 g/mol. Its IUPAC name is [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate.

Molecular Properties

• Compound Name: [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate
• PubChem CID: 137399948
• Molecular Formula: C52H76N12O12S2
• Molecular Weight: 1125.39 g/mol
• Exact Mass: 1124.51
• IUPAC Name: [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate
• SMILES: CCN(CC)C(=S)SCc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](N)CCCN=C(N)N)cc1
• InChI: InChI=1S/C52H76N12O12S2/c1-6-64(7-2)52(77)78-29-33-10-16-34(17-11-33)57-45(70)38(23-30(3)4)58-48(73)42(27-66)62-47(72)40(25-32-14-20-36(76-5)21-15-32)59-46(71)39(24-31-12-18-35(68)19-13-31)60-49(74)43(28-67)63-50(75)41(26-65)61-44(69)37(53)9-8-22-56-51(54)55/h10-21,30,37-43,65-68H,6-9,22-29,53H2,1-5H3,(H,57,70)(H,58,73)(H,59,71)(H,60,74)(H,61,69)(H,62,72)(H,63,75)(H4,54,55,56)/t37-,38-,39-,40-,41-,42-,43-/m1/s1
• InChIKey: UGZHIVHEWRZZMY-UMZPFTBHSA-N
• XLogP: -1.00
• TPSA: 387.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.39
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate?

The IUPAC name of [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate (CID 137399948) is [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate.

What is the SMILES notation for [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate?

The canonical SMILES for [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](N)CCCN=C(N)N)cc1.

What is the InChIKey of [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate?

The InChIKey is UGZHIVHEWRZZMY-UMZPFTBHSA-N. The full InChI is InChI=1S/C52H76N12O12S2/c1-6-64(7-2)52(77)78-29-33-10-16-34(17-11-33)57-45(70)38(23-30(3)4)58-48(73)42(27-66)62-47(72)40(25-32-14-20-36(76-5)21-15-32)59-46(71)39(24-31-12-18-35(68)19-13-31)60-49(74)43(28-67)63-50(75)41(26-65)61-44(69)37(53)9-8-22-56-51(54)55/h10-21,30,37-43,65-68H,6-9,22-29,53H2,1-5H3,(H,57,70)(H,58,73)(H,59,71)(H,60,74)(H,61,69)(H,62,72)(H,63,75)(H4,54,55,56)/t37-,38-,39-,40-,41-,42-,43-/m1/s1.

What are the key properties of [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate?

[4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate has a molecular weight of 1125.39 g/mol, XLogP of -1.00, 32 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 137399948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).