(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

C61H101N19O16S2 — CID 175749612

About (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175749612) has the molecular formula C61H101N19O16S2 and a molecular weight of 1420.73 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175749612
• Molecular Formula: C61H101N19O16S2
• Molecular Weight: 1420.73 g/mol
• Exact Mass: 1419.71
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C61H101N19O16S2/c1-7-31(3)45(55(91)75-41(30-98)53(89)73-39(59(95)96)26-35-16-10-9-11-17-35)76-54(90)42-20-14-24-79(42)57(93)43-21-15-25-80(43)58(94)46(32(4)8-2)77-52(88)40(28-81)74-51(87)38(19-13-23-68-61(65)66)72-56(92)47(34(6)82)78-48(84)33(5)70-50(86)37(18-12-22-67-60(63)64)71-44(83)27-69-49(85)36(62)29-97/h9-11,16-17,31-34,36-43,45-47,81-82,97-98H,7-8,12-15,18-30,62H2,1-6H3,(H,69,85)(H,70,86)(H,71,83)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,90)(H,77,88)(H,78,84)(H,95,96)(H4,63,64,67)(H4,65,66,68)/t31-,32-,33-,34+,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-,47-/m0/s1
• InChIKey: AARLDXHRMQSEOY-XJVIDOMHSA-N
• XLogP: -6.45
• TPSA: 564.20 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.73
LogP ≤ 5	-6.45
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

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,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 175749612) is (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)CC)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,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is AARLDXHRMQSEOY-XJVIDOMHSA-N. The full InChI is InChI=1S/C61H101N19O16S2/c1-7-31(3)45(55(91)75-41(30-98)53(89)73-39(59(95)96)26-35-16-10-9-11-17-35)76-54(90)42-20-14-24-79(42)57(93)43-21-15-25-80(43)58(94)46(32(4)8-2)77-52(88)40(28-81)74-51(87)38(19-13-23-68-61(65)66)72-56(92)47(34(6)82)78-48(84)33(5)70-50(86)37(18-12-22-67-60(63)64)71-44(83)27-69-49(85)36(62)29-97/h9-11,16-17,31-34,36-43,45-47,81-82,97-98H,7-8,12-15,18-30,62H2,1-6H3,(H,69,85)(H,70,86)(H,71,83)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,90)(H,77,88)(H,78,84)(H,95,96)(H4,63,64,67)(H4,65,66,68)/t31-,32-,33-,34+,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-,47-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1420.73 g/mol, XLogP of -6.45, 41 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175749612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).