(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C49H75N17O13 — CID 11571675

About (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 11571675) has the molecular formula C49H75N17O13 and a molecular weight of 1110.24 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 11571675
• Molecular Formula: C49H75N17O13
• Molecular Weight: 1110.24 g/mol
• Exact Mass: 1109.57
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C49H75N17O13/c1-6-25(4)39(65-43(73)32(8-7-15-56-49(52)53)60-44(74)33(16-27-9-11-30(68)12-10-27)61-41(71)31(50)13-14-36(51)69)46(76)63-35(18-29-20-55-23-59-29)45(75)66-40(26(5)67)47(77)62-34(17-28-19-54-22-58-28)42(72)57-21-37(70)64-38(24(2)3)48(78)79/h9-12,19-20,22-26,31-35,38-40,67-68H,6-8,13-18,21,50H2,1-5H3,(H2,51,69)(H,54,58)(H,55,59)(H,57,72)(H,60,74)(H,61,71)(H,62,77)(H,63,76)(H,64,70)(H,65,73)(H,66,75)(H,78,79)(H4,52,53,56)/t25-,26+,31-,32-,33-,34-,35-,38-,39-,40-/m0/s1
• InChIKey: JDUJPHZLKWEOOG-FUVRTLJZSA-N
• XLogP: -4.81
• TPSA: 501.43 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.24
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	17
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 (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 11571675) is (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The InChIKey is JDUJPHZLKWEOOG-FUVRTLJZSA-N. The full InChI is InChI=1S/C49H75N17O13/c1-6-25(4)39(65-43(73)32(8-7-15-56-49(52)53)60-44(74)33(16-27-9-11-30(68)12-10-27)61-41(71)31(50)13-14-36(51)69)46(76)63-35(18-29-20-55-23-59-29)45(75)66-40(26(5)67)47(77)62-34(17-28-19-54-22-58-28)42(72)57-21-37(70)64-38(24(2)3)48(78)79/h9-12,19-20,22-26,31-35,38-40,67-68H,6-8,13-18,21,50H2,1-5H3,(H2,51,69)(H,54,58)(H,55,59)(H,57,72)(H,60,74)(H,61,71)(H,62,77)(H,63,76)(H,64,70)(H,65,73)(H,66,75)(H,78,79)(H4,52,53,56)/t25-,26+,31-,32-,33-,34-,35-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 1110.24 g/mol, XLogP of -4.81, 34 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11571675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).