(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C47H80N18O14 — CID 138107497

About (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 138107497) has the molecular formula C47H80N18O14 and a molecular weight of 1121.27 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 138107497
• Molecular Formula: C47H80N18O14
• Molecular Weight: 1121.27 g/mol
• Exact Mass: 1120.61
• IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C47H80N18O14/c1-23(2)35(62-36(69)25(48)14-15-33(49)67)44(77)64-19-7-12-31(64)41(74)61-29(22-66)39(72)59-27(10-5-17-56-47(53)54)43(76)63-18-6-11-30(63)40(73)60-28(21-34(50)68)38(71)58-26(9-4-16-55-46(51)52)37(70)57-24(3)42(75)65-20-8-13-32(65)45(78)79/h23-32,35,66H,4-22,48H2,1-3H3,(H2,49,67)(H2,50,68)(H,57,70)(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,69)(H,78,79)(H4,51,52,55)(H4,53,54,56)/t24-,25+,26-,27-,28-,29-,30+,31+,32+,35-/m0/s1
• InChIKey: LHQOQXYEPUSHJL-ZNKUFKHKSA-N
• XLogP: -7.80
• TPSA: 534.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.27
LogP ≤ 5	-7.80
H-Bond Donors ≤ 5	15
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 (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 138107497) is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O.

What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LHQOQXYEPUSHJL-ZNKUFKHKSA-N. The full InChI is InChI=1S/C47H80N18O14/c1-23(2)35(62-36(69)25(48)14-15-33(49)67)44(77)64-19-7-12-31(64)41(74)61-29(22-66)39(72)59-27(10-5-17-56-47(53)54)43(76)63-18-6-11-30(63)40(73)60-28(21-34(50)68)38(71)58-26(9-4-16-55-46(51)52)37(70)57-24(3)42(75)65-20-8-13-32(65)45(78)79/h23-32,35,66H,4-22,48H2,1-3H3,(H2,49,67)(H2,50,68)(H,57,70)(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,69)(H,78,79)(H4,51,52,55)(H4,53,54,56)/t24-,25+,26-,27-,28-,29-,30+,31+,32+,35-/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1121.27 g/mol, XLogP of -7.80, 31 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138107497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).