(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C60H97N21O14 — CID 175715555

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 175715555) has the molecular formula C60H97N21O14 and a molecular weight of 1336.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 175715555
• Molecular Formula: C60H97N21O14
• Molecular Weight: 1336.57 g/mol
• Exact Mass: 1335.75
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C60H97N21O14/c1-31(2)24-40(75-46(84)28-70-49(85)34(7)73-50(86)37(61)16-11-21-68-59(63)64)53(89)76-39(19-20-44(62)82)51(87)77-41(25-35-14-9-8-10-15-35)57(93)81-23-13-18-43(81)54(90)80-47(32(3)4)55(91)71-29-45(83)74-38(17-12-22-69-60(65)66)52(88)79-48(33(5)6)56(92)78-42(58(94)95)26-36-27-67-30-72-36/h8-10,14-15,27,30-34,37-43,47-48H,11-13,16-26,28-29,61H2,1-7H3,(H2,62,82)(H,67,72)(H,70,85)(H,71,91)(H,73,86)(H,74,83)(H,75,84)(H,76,89)(H,77,87)(H,78,92)(H,79,88)(H,80,90)(H,94,95)(H4,63,64,68)(H4,65,66,69)/t34-,37-,38-,39-,40-,41-,42-,43-,47-,48-/m0/s1
• InChIKey: MNRTXIKDZNFJLE-ABFGAFELSA-N
• XLogP: -5.54
• TPSA: 575.20 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.57
LogP ≤ 5	-5.54
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

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-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 175715555) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is MNRTXIKDZNFJLE-ABFGAFELSA-N. The full InChI is InChI=1S/C60H97N21O14/c1-31(2)24-40(75-46(84)28-70-49(85)34(7)73-50(86)37(61)16-11-21-68-59(63)64)53(89)76-39(19-20-44(62)82)51(87)77-41(25-35-14-9-8-10-15-35)57(93)81-23-13-18-43(81)54(90)80-47(32(3)4)55(91)71-29-45(83)74-38(17-12-22-69-60(65)66)52(88)79-48(33(5)6)56(92)78-42(58(94)95)26-36-27-67-30-72-36/h8-10,14-15,27,30-34,37-43,47-48H,11-13,16-26,28-29,61H2,1-7H3,(H2,62,82)(H,67,72)(H,70,85)(H,71,91)(H,73,86)(H,74,83)(H,75,84)(H,76,89)(H,77,87)(H,78,92)(H,79,88)(H,80,90)(H,94,95)(H4,63,64,68)(H4,65,66,69)/t34-,37-,38-,39-,40-,41-,42-,43-,47-,48-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 1336.57 g/mol, XLogP of -5.54, 41 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 175715555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).