(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

C60H85N15O17 — CID 101482335

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 101482335) has the molecular formula C60H85N15O17 and a molecular weight of 1288.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 101482335
• Molecular Formula: C60H85N15O17
• Molecular Weight: 1288.43 g/mol
• Exact Mass: 1287.62
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C60H85N15O17/c1-32(2)24-41(67-34(4)79)53(86)71-44(27-37-16-20-39(81)21-17-37)55(88)69-40(12-8-22-64-60(62)63)52(85)66-33(3)51(84)70-43(25-35-10-6-5-7-11-35)56(89)73-46(30-77)57(90)74-47(31-78)59(92)75-23-9-13-48(75)58(91)65-28-49(82)68-42(26-36-14-18-38(80)19-15-36)54(87)72-45(29-76)50(61)83/h5-7,10-11,14-21,32-33,40-48,76-78,80-81H,8-9,12-13,22-31H2,1-4H3,(H2,61,83)(H,65,91)(H,66,85)(H,67,79)(H,68,82)(H,69,88)(H,70,84)(H,71,86)(H,72,87)(H,73,89)(H,74,90)(H4,62,63,64)/t33-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: KSENPIVCUJHIKR-ORJXVXOKSA-N
• XLogP: -5.80
• TPSA: 519.95 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.43
LogP ≤ 5	-5.80
H-Bond Donors ≤ 5	18
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 101482335) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The InChIKey is KSENPIVCUJHIKR-ORJXVXOKSA-N. The full InChI is InChI=1S/C60H85N15O17/c1-32(2)24-41(67-34(4)79)53(86)71-44(27-37-16-20-39(81)21-17-37)55(88)69-40(12-8-22-64-60(62)63)52(85)66-33(3)51(84)70-43(25-35-10-6-5-7-11-35)56(89)73-46(30-77)57(90)74-47(31-78)59(92)75-23-9-13-48(75)58(91)65-28-49(82)68-42(26-36-14-18-38(80)19-15-36)54(87)72-45(29-76)50(61)83/h5-7,10-11,14-21,32-33,40-48,76-78,80-81H,8-9,12-13,22-31H2,1-4H3,(H2,61,83)(H,65,91)(H,66,85)(H,67,79)(H,68,82)(H,69,88)(H,70,84)(H,71,86)(H,72,87)(H,73,89)(H,74,90)(H4,62,63,64)/t33-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 1288.43 g/mol, XLogP of -5.80, 36 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 101482335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).