2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid

C51H84N18O13 — CID 10011523

About 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid

2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid (PubChem CID 10011523) has the molecular formula C51H84N18O13 and a molecular weight of 1157.35 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid
• PubChem CID: 10011523
• Molecular Formula: C51H84N18O13
• Molecular Weight: 1157.35 g/mol
• Exact Mass: 1156.65
• IUPAC Name: 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid
• SMILES: CCCN(CC(=O)O)C(=O)[C@@H](NC(=O)CN(CCCN=C(N)N)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(C)CC
• InChI: InChI=1S/C51H84N18O13/c1-7-19-69(26-39(74)75)49(82)40(28(3)8-2)65-37(72)25-68(20-13-18-59-51(55)56)38(73)24-60-47(80)41(30(5)70)67-48(81)42(31(6)71)66-46(79)36(22-33-23-57-27-61-33)64-45(78)35(21-32-14-10-9-11-15-32)63-43(76)29(4)62-44(77)34(52)16-12-17-58-50(53)54/h9-11,14-15,23,27-31,34-36,40-42,70-71H,7-8,12-13,16-22,24-26,52H2,1-6H3,(H,57,61)(H,60,80)(H,62,77)(H,63,76)(H,64,78)(H,65,72)(H,66,79)(H,67,81)(H,74,75)(H4,53,54,58)(H4,55,56,59)/t28?,29-,30+,31+,34-,35+,36-,40-,41-,42-/m0/s1
• InChIKey: ZUOZZQVOTVVGOH-UGVBQJEWSA-N
• XLogP: -5.76
• TPSA: 505.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.35
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid (CID 10011523) is 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)[C@@H](NC(=O)CN(CCCN=C(N)N)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(C)CC.

What is the InChIKey of 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid?

The InChIKey is ZUOZZQVOTVVGOH-UGVBQJEWSA-N. The full InChI is InChI=1S/C51H84N18O13/c1-7-19-69(26-39(74)75)49(82)40(28(3)8-2)65-37(72)25-68(20-13-18-59-51(55)56)38(73)24-60-47(80)41(30(5)70)67-48(81)42(31(6)71)66-46(79)36(22-33-23-57-27-61-33)64-45(78)35(21-32-14-10-9-11-15-32)63-43(76)29(4)62-44(77)34(52)16-12-17-58-50(53)54/h9-11,14-15,23,27-31,34-36,40-42,70-71H,7-8,12-13,16-22,24-26,52H2,1-6H3,(H,57,61)(H,60,80)(H,62,77)(H,63,76)(H,64,78)(H,65,72)(H,66,79)(H,67,81)(H,74,75)(H4,53,54,58)(H4,55,56,59)/t28?,29-,30+,31+,34-,35+,36-,40-,41-,42-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid?

2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid has a molecular weight of 1157.35 g/mol, XLogP of -5.76, 37 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid is sourced from PubChem (CID 10011523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).