(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C62H93N19O23 — CID 25086616

About (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 25086616) has the molecular formula C62H93N19O23 and a molecular weight of 1472.54 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 25086616
• Molecular Formula: C62H93N19O23
• Molecular Weight: 1472.54 g/mol
• Exact Mass: 1471.67
• IUPAC Name: (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C62H93N19O23/c1-29(2)16-37(76-52(94)35(63)18-32-10-12-34(83)13-11-32)55(97)72-31(5)51(93)75-40(20-48(87)88)53(95)68-24-46(85)74-42(22-50(91)92)58(100)77-38(17-30(3)4)56(98)78-39(19-33-23-66-28-71-33)57(99)80-43(27-82)59(101)79-41(21-49(89)90)54(96)70-26-47(86)81-15-7-9-44(81)60(102)69-25-45(84)73-36(61(103)104)8-6-14-67-62(64)65/h10-13,23,28-31,35-44,82-83H,6-9,14-22,24-27,63H2,1-5H3,(H,66,71)(H,68,95)(H,69,102)(H,70,96)(H,72,97)(H,73,84)(H,74,85)(H,75,93)(H,76,94)(H,77,100)(H,78,98)(H,79,101)(H,80,99)(H,87,88)(H,89,90)(H,91,92)(H,103,104)(H4,64,65,67)/t31-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
• InChIKey: WLMFVYCMJXTASO-MKONGDQZSA-N
• XLogP: -8.40
• TPSA: 678.27 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.54
LogP ≤ 5	-8.40
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

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)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 25086616) is (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is WLMFVYCMJXTASO-MKONGDQZSA-N. The full InChI is InChI=1S/C62H93N19O23/c1-29(2)16-37(76-52(94)35(63)18-32-10-12-34(83)13-11-32)55(97)72-31(5)51(93)75-40(20-48(87)88)53(95)68-24-46(85)74-42(22-50(91)92)58(100)77-38(17-30(3)4)56(98)78-39(19-33-23-66-28-71-33)57(99)80-43(27-82)59(101)79-41(21-49(89)90)54(96)70-26-47(86)81-15-7-9-44(81)60(102)69-25-45(84)73-36(61(103)104)8-6-14-67-62(64)65/h10-13,23,28-31,35-44,82-83H,6-9,14-22,24-27,63H2,1-5H3,(H,66,71)(H,68,95)(H,69,102)(H,70,96)(H,72,97)(H,73,84)(H,74,85)(H,75,93)(H,76,94)(H,77,100)(H,78,98)(H,79,101)(H,80,99)(H,87,88)(H,89,90)(H,91,92)(H,103,104)(H4,64,65,67)/t31-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1472.54 g/mol, XLogP of -8.40, 45 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 25086616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).