(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide

C69H119N19O11S — CID 175742391

About (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide

(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 175742391) has the molecular formula C69H119N19O11S and a molecular weight of 1422.90 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
• PubChem CID: 175742391
• Molecular Formula: C69H119N19O11S
• Molecular Weight: 1422.90 g/mol
• Exact Mass: 1421.91
• IUPAC Name: (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C69H119N19O11S/c1-42(2)36-54(85-63(94)52(30-21-35-78-69(76)77)81-60(91)48(26-13-17-31-70)79-59(90)47(74)39-45-22-9-7-10-23-45)65(96)83-51(29-16-20-34-73)64(95)88-57(41-100)68(99)87-56(38-44(5)6)67(98)86-55(37-43(3)4)66(97)82-49(27-14-18-32-71)61(92)80-50(28-15-19-33-72)62(93)84-53(58(75)89)40-46-24-11-8-12-25-46/h7-12,22-25,42-44,47-57,100H,13-21,26-41,70-74H2,1-6H3,(H2,75,89)(H,79,90)(H,80,92)(H,81,91)(H,82,97)(H,83,96)(H,84,93)(H,85,94)(H,86,98)(H,87,99)(H,88,95)(H4,76,77,78)/t47-,48+,49-,50+,51-,52-,53-,54+,55+,56-,57+/m1/s1
• InChIKey: NDJLCHSYQVHVLV-QLYZIVDLSA-N
• XLogP: -1.23
• TPSA: 528.59 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 52
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.90
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

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)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 175742391) is (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide is CC(C)C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide?

The InChIKey is NDJLCHSYQVHVLV-QLYZIVDLSA-N. The full InChI is InChI=1S/C69H119N19O11S/c1-42(2)36-54(85-63(94)52(30-21-35-78-69(76)77)81-60(91)48(26-13-17-31-70)79-59(90)47(74)39-45-22-9-7-10-23-45)65(96)83-51(29-16-20-34-73)64(95)88-57(41-100)68(99)87-56(38-44(5)6)67(98)86-55(37-43(3)4)66(97)82-49(27-14-18-32-71)61(92)80-50(28-15-19-33-72)62(93)84-53(58(75)89)40-46-24-11-8-12-25-46/h7-12,22-25,42-44,47-57,100H,13-21,26-41,70-74H2,1-6H3,(H2,75,89)(H,79,90)(H,80,92)(H,81,91)(H,82,97)(H,83,96)(H,84,93)(H,85,94)(H,86,98)(H,87,99)(H,88,95)(H4,76,77,78)/t47-,48+,49-,50+,51-,52-,53-,54+,55+,56-,57+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide?

(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 1422.90 g/mol, XLogP of -1.23, 52 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 175742391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).