(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C42H73N13O16S — CID 11194030

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C42H73N13O16S/c1-6-21(4)33(45)40(68)53-24(10-12-30(44)58)37(65)51-23(9-11-29(43)57)36(64)50-22(8-7-14-47-42(46)71)35(63)52-25(13-15-72-5)38(66)54-26(17-32(60)61)34(62)48-18-31(59)49-28(19-56)39(67)55-27(41(69)70)16-20(2)3/h20-28,33,56H,6-19,45H2,1-5H3,(H2,43,57)(H2,44,58)(H,48,62)(H,49,59)(H,50,64)(H,51,65)(H,52,63)(H,53,68)(H,54,66)(H,55,67)(H,60,61)(H,69,70)(H3,46,47,71)/t21-,22-,23-,24-,25-,26-,27-,28-,33-/m0/s1
InChIKeyHIVCJTJMQIQRGK-MCFMYSCOSA-N
MW1048.19 g/mol
LogP-5.80
Rot. Bonds37

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 11194030) has the molecular formula C42H73N13O16S and a molecular weight of 1048.19 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID11194030
Molecular FormulaC42H73N13O16S
Molecular Weight1048.19 g/mol
Exact Mass1047.50
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C42H73N13O16S/c1-6-21(4)33(45)40(68)53-24(10-12-30(44)58)37(65)51-23(9-11-29(43)57)36(64)50-22(8-7-14-47-42(46)71)35(63)52-25(13-15-72-5)38(66)54-26(17-32(60)61)34(62)48-18-31(59)49-28(19-56)39(67)55-27(41(69)70)16-20(2)3/h20-28,33,56H,6-19,45H2,1-5H3,(H2,43,57)(H2,44,58)(H,48,62)(H,49,59)(H,50,64)(H,51,65)(H,52,63)(H,53,68)(H,54,66)(H,55,67)(H,60,61)(H,69,70)(H3,46,47,71)/t21-,22-,23-,24-,25-,26-,27-,28-,33-/m0/s1
InChIKeyHIVCJTJMQIQRGK-MCFMYSCOSA-N
XLogP-5.80
TPSA494.95 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.19
LogP ≤ 5-5.80
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 11194030) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is HIVCJTJMQIQRGK-MCFMYSCOSA-N. The full InChI is InChI=1S/C42H73N13O16S/c1-6-21(4)33(45)40(68)53-24(10-12-30(44)58)37(65)51-23(9-11-29(43)57)36(64)50-22(8-7-14-47-42(46)71)35(63)52-25(13-15-72-5)38(66)54-26(17-32(60)61)34(62)48-18-31(59)49-28(19-56)39(67)55-27(41(69)70)16-20(2)3/h20-28,33,56H,6-19,45H2,1-5H3,(H2,43,57)(H2,44,58)(H,48,62)(H,49,59)(H,50,64)(H,51,65)(H,52,63)(H,53,68)(H,54,66)(H,55,67)(H,60,61)(H,69,70)(H3,46,47,71)/t21-,22-,23-,24-,25-,26-,27-,28-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1048.19 g/mol, XLogP of -5.80, 37 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11194030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).