(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

C57H100N22O14S — CID 23585806

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 23585806) has the molecular formula C57H100N22O14S and a molecular weight of 1349.63 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 23585806
• Molecular Formula: C57H100N22O14S
• Molecular Weight: 1349.63 g/mol
• Exact Mass: 1348.75
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C57H100N22O14S/c1-30(2)25-38(75-51(89)40(28-80)77-49(87)37(19-20-42(60)81)74-53(91)44(31(3)4)79-43(82)27-59)50(88)73-33(15-8-9-21-58)45(83)70-34(16-10-22-67-55(61)62)46(84)71-35(17-11-23-68-56(63)64)47(85)72-36(18-12-24-69-57(65)66)48(86)78-41(29-94)52(90)76-39(54(92)93)26-32-13-6-5-7-14-32/h5-7,13-14,30-31,33-41,44,80,94H,8-12,15-29,58-59H2,1-4H3,(H2,60,81)(H,70,83)(H,71,84)(H,72,85)(H,73,88)(H,74,91)(H,75,89)(H,76,90)(H,77,87)(H,78,86)(H,79,82)(H,92,93)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1
• InChIKey: ARPHUPGFSRPLBP-AEQBHOTASA-N
• XLogP: -7.70
• TPSA: 636.86 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.63
LogP ≤ 5	-7.70
H-Bond Donors ≤ 5	22
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 (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 23585806) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ARPHUPGFSRPLBP-AEQBHOTASA-N. The full InChI is InChI=1S/C57H100N22O14S/c1-30(2)25-38(75-51(89)40(28-80)77-49(87)37(19-20-42(60)81)74-53(91)44(31(3)4)79-43(82)27-59)50(88)73-33(15-8-9-21-58)45(83)70-34(16-10-22-67-55(61)62)46(84)71-35(17-11-23-68-56(63)64)47(85)72-36(18-12-24-69-57(65)66)48(86)78-41(29-94)52(90)76-39(54(92)93)26-32-13-6-5-7-14-32/h5-7,13-14,30-31,33-41,44,80,94H,8-12,15-29,58-59H2,1-4H3,(H2,60,81)(H,70,83)(H,71,84)(H,72,85)(H,73,88)(H,74,91)(H,75,89)(H,76,90)(H,77,87)(H,78,86)(H,79,82)(H,92,93)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1349.63 g/mol, XLogP of -7.70, 47 rotatable bonds, 22 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23585806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).