(2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C41H74N18O12 — CID 101311689

About (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 101311689) has the molecular formula C41H74N18O12 and a molecular weight of 1011.16 g/mol. Its IUPAC name is (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 101311689
• Molecular Formula: C41H74N18O12
• Molecular Weight: 1011.16 g/mol
• Exact Mass: 1010.57
• IUPAC Name: (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](C[C@H](O)CN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](CCCN)C(=O)N[C@@H](C[C@H](O)CN=C(N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C41H74N18O12/c1-20(60)31(59-34(66)27(7-3-13-43)54-35(67)28(16-23(62)18-52-40(47)48)56-32(64)25(44)5-4-14-51-39(45)46)37(69)55-26(6-2-12-42)33(65)57-29(17-24(63)19-53-41(49)50)36(68)58-30(38(70)71)15-21-8-10-22(61)11-9-21/h8-11,20,23-31,60-63H,2-7,12-19,42-44H2,1H3,(H,54,67)(H,55,69)(H,56,64)(H,57,65)(H,58,68)(H,59,66)(H,70,71)(H4,45,46,51)(H4,47,48,52)(H4,49,50,53)/t20-,23+,24+,25+,26-,27-,28+,29+,30-,31+/m1/s1
• InChIKey: QATCZNUORRNHKJ-OODXCTLVSA-N
• XLogP: -8.78
• TPSA: 564.08 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.16
LogP ≤ 5	-8.78
H-Bond Donors ≤ 5	20
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 (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 101311689) is (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](C[C@H](O)CN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](CCCN)C(=O)N[C@@H](C[C@H](O)CN=C(N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is QATCZNUORRNHKJ-OODXCTLVSA-N. The full InChI is InChI=1S/C41H74N18O12/c1-20(60)31(59-34(66)27(7-3-13-43)54-35(67)28(16-23(62)18-52-40(47)48)56-32(64)25(44)5-4-14-51-39(45)46)37(69)55-26(6-2-12-42)33(65)57-29(17-24(63)19-53-41(49)50)36(68)58-30(38(70)71)15-21-8-10-22(61)11-9-21/h8-11,20,23-31,60-63H,2-7,12-19,42-44H2,1H3,(H,54,67)(H,55,69)(H,56,64)(H,57,65)(H,58,68)(H,59,66)(H,70,71)(H4,45,46,51)(H4,47,48,52)(H4,49,50,53)/t20-,23+,24+,25+,26-,27-,28+,29+,30-,31+/m1/s1.

What are the key properties of (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1011.16 g/mol, XLogP of -8.78, 34 rotatable bonds, 20 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,4S)-2-[[(2R)-5-amino-2-[[(2S,3R)-2-[[(2R)-5-amino-2-[[(2S,4S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)-4-hydroxypentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 101311689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).