(3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C44H73N13O13S3 — CID 88856574

About (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 88856574) has the molecular formula C44H73N13O13S3 and a molecular weight of 1088.35 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 88856574
• Molecular Formula: C44H73N13O13S3
• Molecular Weight: 1088.35 g/mol
• Exact Mass: 1087.46
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: COCCOCCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CSC
• InChI: InChI=1S/C44H73N13O13S3/c1-26(37(62)48-16-17-70-19-18-69-2)51-40(65)30(20-27-10-5-4-6-11-27)55-43(68)33(24-72)57-41(66)31(21-36(60)61)53-34(58)22-50-38(63)28(13-9-15-49-44(46)47)54-42(67)32(23-71)56-39(64)29(12-7-8-14-45)52-35(59)25-73-3/h4-6,10-11,26,28-33,71-72H,7-9,12-25,45H2,1-3H3,(H,48,62)(H,50,63)(H,51,65)(H,52,59)(H,53,58)(H,54,67)(H,55,68)(H,56,64)(H,57,66)(H,60,61)(H4,46,47,49)/t26-,28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: LWJOFODCXZAQCN-VJBGVNKVSA-N
• XLogP: -4.58
• TPSA: 408.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.35
LogP ≤ 5	-4.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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 (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 88856574) is (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is COCCOCCNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CSC.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is LWJOFODCXZAQCN-VJBGVNKVSA-N. The full InChI is InChI=1S/C44H73N13O13S3/c1-26(37(62)48-16-17-70-19-18-69-2)51-40(65)30(20-27-10-5-4-6-11-27)55-43(68)33(24-72)57-41(66)31(21-36(60)61)53-34(58)22-50-38(63)28(13-9-15-49-44(46)47)54-42(67)32(23-71)56-39(64)29(12-7-8-14-45)52-35(59)25-73-3/h4-6,10-11,26,28-33,71-72H,7-9,12-25,45H2,1-3H3,(H,48,62)(H,50,63)(H,51,65)(H,52,59)(H,53,58)(H,54,67)(H,55,68)(H,56,64)(H,57,66)(H,60,61)(H4,46,47,49)/t26-,28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1088.35 g/mol, XLogP of -4.58, 38 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylsulfanylacetyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 88856574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).