(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid

C50H80N13O19P — CID 10328948

IUPAC(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C50H80N13O19P/c1-27(54-41(68)31(17-19-39(65)66)56-40(67)29(52)10-3-4-20-51)45(72)61-23-7-13-35(61)48(75)59-21-5-11-33(59)43(70)55-28(2)46(73)62-24-8-14-36(62)49(76)60-22-6-12-34(60)44(71)57-30(16-18-38(53)64)42(69)58-32(26-82-83(79,80)81)47(74)63-25-9-15-37(63)50(77)78/h27-37H,3-26,51-52H2,1-2H3,(H2,53,64)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,58,69)(H,65,66)(H,77,78)(H2,79,80,81)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyYDKNRHVNWGPNSH-ICYBEGSVSA-N
MW1198.24 g/mol
LogP-4.81
Rot. Bonds29

About (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10328948) has the molecular formula C50H80N13O19P and a molecular weight of 1198.24 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10328948
Molecular FormulaC50H80N13O19P
Molecular Weight1198.24 g/mol
Exact Mass1197.54
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C50H80N13O19P/c1-27(54-41(68)31(17-19-39(65)66)56-40(67)29(52)10-3-4-20-51)45(72)61-23-7-13-35(61)48(75)59-21-5-11-33(59)43(70)55-28(2)46(73)62-24-8-14-36(62)49(76)60-22-6-12-34(60)44(71)57-30(16-18-38(53)64)42(69)58-32(26-82-83(79,80)81)47(74)63-25-9-15-37(63)50(77)78/h27-37H,3-26,51-52H2,1-2H3,(H2,53,64)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,58,69)(H,65,66)(H,77,78)(H2,79,80,81)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyYDKNRHVNWGPNSH-ICYBEGSVSA-N
XLogP-4.81
TPSA483.54 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.24
LogP ≤ 5-4.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 54674926
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18304972
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18304967
1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18304408
(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134826325
1-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18304901
(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 175971540
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 169409286
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid
CID 11763750
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 6082104
1-[6-amino-2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18262688
5-amino-2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18304973

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid (CID 10328948) is (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YDKNRHVNWGPNSH-ICYBEGSVSA-N. The full InChI is InChI=1S/C50H80N13O19P/c1-27(54-41(68)31(17-19-39(65)66)56-40(67)29(52)10-3-4-20-51)45(72)61-23-7-13-35(61)48(75)59-21-5-11-33(59)43(70)55-28(2)46(73)62-24-8-14-36(62)49(76)60-22-6-12-34(60)44(71)57-30(16-18-38(53)64)42(69)58-32(26-82-83(79,80)81)47(74)63-25-9-15-37(63)50(77)78/h27-37H,3-26,51-52H2,1-2H3,(H2,53,64)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,58,69)(H,65,66)(H,77,78)(H2,79,80,81)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1198.24 g/mol, XLogP of -4.81, 29 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phosphonooxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10328948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).