(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

C50H84N16O23 — CID 10285459

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)[C@@H](C)O
InChIInChI=1S/C50H84N16O23/c1-19(2)35(64-42(81)25(10-12-31(52)70)57-38(77)21(5)51)46(85)56-22(6)39(78)66-37(23(7)69)48(87)65-36(20(3)4)47(86)63-30(18-68)45(84)62-29(17-67)44(83)58-24(9-8-14-55-50(53)54)40(79)60-27(15-33(73)74)43(82)59-26(11-13-32(71)72)41(80)61-28(49(88)89)16-34(75)76/h19-30,35-37,67-69H,8-18,51H2,1-7H3,(H2,52,70)(H,56,85)(H,57,77)(H,58,83)(H,59,82)(H,60,79)(H,61,80)(H,62,84)(H,63,86)(H,64,81)(H,65,87)(H,66,78)(H,71,72)(H,73,74)(H,75,76)(H,88,89)(H4,53,54,55)/t21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,35?,36-,37-/m0/s1
InChIKeyVNKQZRDHBXGYQL-YMXGYAJMSA-N
MW1277.31 g/mol
LogP-10.42
Rot. Bonds42

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (PubChem CID 10285459) has the molecular formula C50H84N16O23 and a molecular weight of 1277.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
PubChem CID10285459
Molecular FormulaC50H84N16O23
Molecular Weight1277.31 g/mol
Exact Mass1276.59
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCC(C)C(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)[C@@H](C)O
InChIInChI=1S/C50H84N16O23/c1-19(2)35(64-42(81)25(10-12-31(52)70)57-38(77)21(5)51)46(85)56-22(6)39(78)66-37(23(7)69)48(87)65-36(20(3)4)47(86)63-30(18-68)45(84)62-29(17-67)44(83)58-24(9-8-14-55-50(53)54)40(79)60-27(15-33(73)74)43(82)59-26(11-13-32(71)72)41(80)61-28(49(88)89)16-34(75)76/h19-30,35-37,67-69H,8-18,51H2,1-7H3,(H2,52,70)(H,56,85)(H,57,77)(H,58,83)(H,59,82)(H,60,79)(H,61,80)(H,62,84)(H,63,86)(H,64,81)(H,65,87)(H,66,78)(H,71,72)(H,73,74)(H,75,76)(H,88,89)(H4,53,54,55)/t21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,35?,36-,37-/m0/s1
InChIKeyVNKQZRDHBXGYQL-YMXGYAJMSA-N
XLogP-10.42
TPSA663.50 Ų
H-Bond Donors22
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.31
LogP ≤ 5-10.42
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1021

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'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (CID 10285459) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is CC(C)C(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The InChIKey is VNKQZRDHBXGYQL-YMXGYAJMSA-N. The full InChI is InChI=1S/C50H84N16O23/c1-19(2)35(64-42(81)25(10-12-31(52)70)57-38(77)21(5)51)46(85)56-22(6)39(78)66-37(23(7)69)48(87)65-36(20(3)4)47(86)63-30(18-68)45(84)62-29(17-67)44(83)58-24(9-8-14-55-50(53)54)40(79)60-27(15-33(73)74)43(82)59-26(11-13-32(71)72)41(80)61-28(49(88)89)16-34(75)76/h19-30,35-37,67-69H,8-18,51H2,1-7H3,(H2,52,70)(H,56,85)(H,57,77)(H,58,83)(H,59,82)(H,60,79)(H,61,80)(H,62,84)(H,63,86)(H,64,81)(H,65,87)(H,66,78)(H,71,72)(H,73,74)(H,75,76)(H,88,89)(H4,53,54,55)/t21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,35?,36-,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid has a molecular weight of 1277.31 g/mol, XLogP of -10.42, 42 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 10285459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).