(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C112H152N16O21 — CID 175987399

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 175987399) has the molecular formula C112H152N16O21 and a molecular weight of 2058.54 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 175987399
• Molecular Formula: C112H152N16O21
• Molecular Weight: 2058.54 g/mol
• Exact Mass: 2057.13
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)C(C)(C)N)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C112H152N16O21/c1-70(2)67-86(125-105(145)110(16,17)114)100(139)124-88(69-92(132)148-108(10,11)12)101(140)120-81(57-40-42-66-115-106(146)149-109(13,14)15)98(137)121-83(60-63-90(130)128-112(78-51-33-22-34-52-78,79-53-35-23-36-54-79)80-55-37-24-38-56-80)97(136)117-72(5)94(133)118-82(59-62-89(129)127-111(75-45-27-19-28-46-75,76-47-29-20-30-48-76)77-49-31-21-32-50-77)96(135)116-73(6)95(134)119-84(61-64-91(131)147-107(7,8)9)99(138)123-87(68-74-43-25-18-26-44-74)102(141)126-93(71(3)4)103(142)122-85(104(143)144)58-39-41-65-113/h18-38,43-56,70-73,81-88,93H,39-42,57-69,113-114H2,1-17H3,(H,115,146)(H,116,135)(H,117,136)(H,118,133)(H,119,134)(H,120,140)(H,121,137)(H,122,142)(H,123,138)(H,124,139)(H,125,145)(H,126,141)(H,127,129)(H,128,130)(H,143,144)/t72-,73-,81-,82-,83-,84-,85-,86-,87-,88-,93-/m0/s1
• InChIKey: CUKQLIHXBGWTJG-IJDBDGNXSA-N
• XLogP: 8.58
• TPSA: 558.57 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 56
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.54
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 175987399) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)C(C)(C)N)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The InChIKey is CUKQLIHXBGWTJG-IJDBDGNXSA-N. The full InChI is InChI=1S/C112H152N16O21/c1-70(2)67-86(125-105(145)110(16,17)114)100(139)124-88(69-92(132)148-108(10,11)12)101(140)120-81(57-40-42-66-115-106(146)149-109(13,14)15)98(137)121-83(60-63-90(130)128-112(78-51-33-22-34-52-78,79-53-35-23-36-54-79)80-55-37-24-38-56-80)97(136)117-72(5)94(133)118-82(59-62-89(129)127-111(75-45-27-19-28-46-75,76-47-29-20-30-48-76)77-49-31-21-32-50-77)96(135)116-73(6)95(134)119-84(61-64-91(131)147-107(7,8)9)99(138)123-87(68-74-43-25-18-26-44-74)102(141)126-93(71(3)4)103(142)122-85(104(143)144)58-39-41-65-113/h18-38,43-56,70-73,81-88,93H,39-42,57-69,113-114H2,1-17H3,(H,115,146)(H,116,135)(H,117,136)(H,118,133)(H,119,134)(H,120,140)(H,121,137)(H,122,142)(H,123,138)(H,124,139)(H,125,145)(H,126,141)(H,127,129)(H,128,130)(H,143,144)/t72-,73-,81-,82-,83-,84-,85-,86-,87-,88-,93-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 2058.54 g/mol, XLogP of 8.58, 56 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 175987399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).